(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C30H56B2O8P4Si — CID 158398354

IUPAC(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OB(P)P)O[Si](C)(C)C(C)(C)C.CC[C@H](O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OB(P)P
InChIInChI=1S/C18H35BO4P2Si.C12H21BO4P2/c1-7-12(23-26(5,6)18(2,3)4)8-9-13-14-10-17(20)21-15(14)11-16(13)22-19(24)25;1-2-7(14)3-4-8-9-5-12(15)16-10(9)6-11(8)17-13(18)19/h8-9,12-16H,7,10-11,24-25H2,1-6H3;3-4,7-11,14H,2,5-6,18-19H2,1H3/b9-8+;4-3+/t12-,13+,14+,15-,16+;7-,8+,9+,10-,11+/m00/s1
InChIKeyGXUJFPJAWGPPTI-UMJGEJQFSA-N
MW718.38 g/mol
LogP5.80
Rot. Bonds12

About (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 158398354) has the molecular formula C30H56B2O8P4Si and a molecular weight of 718.38 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID158398354
Molecular FormulaC30H56B2O8P4Si
Molecular Weight718.38 g/mol
Exact Mass718.29
IUPAC Name(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OB(P)P)O[Si](C)(C)C(C)(C)C.CC[C@H](O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OB(P)P
InChIInChI=1S/C18H35BO4P2Si.C12H21BO4P2/c1-7-12(23-26(5,6)18(2,3)4)8-9-13-14-10-17(20)21-15(14)11-16(13)22-19(24)25;1-2-7(14)3-4-8-9-5-12(15)16-10(9)6-11(8)17-13(18)19/h8-9,12-16H,7,10-11,24-25H2,1-6H3;3-4,7-11,14H,2,5-6,18-19H2,1H3/b9-8+;4-3+/t12-,13+,14+,15-,16+;7-,8+,9+,10-,11+/m00/s1
InChIKeyGXUJFPJAWGPPTI-UMJGEJQFSA-N
XLogP5.80
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.38
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3R)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 158398353
(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 58785115
(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70579303
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11730807
(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-(3-hydroxy-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 91401543
[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 19930964
5-bis(phosphanyl)boranyloxy-4-[(E)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 20821710
(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 91564742
(3aR,4R,5R,6aS)-4-[(E,3S)-5-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10461370
[(3aR,4R,5S,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 67006167
(3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-enyl]-5-[hydroxy-(4-phenylcyclohexa-1,5-dien-1-yl)methoxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 163419813
(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 58785122

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 158398354) is (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OB(P)P)O[Si](C)(C)C(C)(C)C.CC[C@H](O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OB(P)P.
What is the InChIKey of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is GXUJFPJAWGPPTI-UMJGEJQFSA-N. The full InChI is InChI=1S/C18H35BO4P2Si.C12H21BO4P2/c1-7-12(23-26(5,6)18(2,3)4)8-9-13-14-10-17(20)21-15(14)11-16(13)22-19(24)25;1-2-7(14)3-4-8-9-5-12(15)16-10(9)6-11(8)17-13(18)19/h8-9,12-16H,7,10-11,24-25H2,1-6H3;3-4,7-11,14H,2,5-6,18-19H2,1H3/b9-8+;4-3+/t12-,13+,14+,15-,16+;7-,8+,9+,10-,11+/m00/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 718.38 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3S)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 158398354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).