(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

C18H35BO4P2Si — CID 58785115

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
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
InChIInChI=1S/C18H35BO4P2Si/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/h8-9,12-16H,7,10-11,24-25H2,1-6H3/b9-8+/t12-,13+,14+,15-,16+/m0/s1
InChIKeyBYRAZAUOEFTOMV-UIZQWOHYSA-N
MW416.32 g/mol
LogP4.41
Rot. Bonds7

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-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 58785115) has the molecular formula C18H35BO4P2Si and a molecular weight of 416.32 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.

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
PubChem CID58785115
Molecular FormulaC18H35BO4P2Si
Molecular Weight416.32 g/mol
Exact Mass416.19
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
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
InChIInChI=1S/C18H35BO4P2Si/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/h8-9,12-16H,7,10-11,24-25H2,1-6H3/b9-8+/t12-,13+,14+,15-,16+/m0/s1
InChIKeyBYRAZAUOEFTOMV-UIZQWOHYSA-N
XLogP4.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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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?
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 (CID 58785115) 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.
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?
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 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.
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?
The InChIKey is BYRAZAUOEFTOMV-UIZQWOHYSA-N. The full InChI is InChI=1S/C18H35BO4P2Si/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/h8-9,12-16H,7,10-11,24-25H2,1-6H3/b9-8+/t12-,13+,14+,15-,16+/m0/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-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 416.32 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 58785115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).