(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

C36H46O6Si — CID 163419813

IUPAC(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
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(O)C1=CCC(c2ccccc2)C=C1)COc1ccccc1
InChIInChI=1S/C36H46O6Si/c1-36(2,3)43(4,5)42-29(24-39-28-14-10-7-11-15-28)20-21-30-31-22-34(37)40-33(31)23-32(30)41-35(38)27-18-16-26(17-19-27)25-12-8-6-9-13-25/h6-16,18-21,26,29-33,35,38H,17,22-24H2,1-5H3/b21-20+/t26?,29-,30-,31-,32-,33+,35?/m1/s1
InChIKeyAHMSGNIRMHLUCH-FSAZCHENSA-N
MW602.84 g/mol
LogP7.34
Rot. Bonds11

About (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

(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 (PubChem CID 163419813) has the molecular formula C36H46O6Si and a molecular weight of 602.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163419813
Molecular FormulaC36H46O6Si
Molecular Weight602.84 g/mol
Exact Mass602.31
IUPAC Name(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
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(O)C1=CCC(c2ccccc2)C=C1)COc1ccccc1
InChIInChI=1S/C36H46O6Si/c1-36(2,3)43(4,5)42-29(24-39-28-14-10-7-11-15-28)20-21-30-31-22-34(37)40-33(31)23-32(30)41-35(38)27-18-16-26(17-19-27)25-12-8-6-9-13-25/h6-16,18-21,26,29-33,35,38H,17,22-24H2,1-5H3/b21-20+/t26?,29-,30-,31-,32-,33+,35?/m1/s1
InChIKeyAHMSGNIRMHLUCH-FSAZCHENSA-N
XLogP7.34
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

[(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
[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
(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;(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
(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
(4S,5S)-5-hydroxy-4-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 177418711
(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)-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,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
[(3aS,4S,5S,6aR)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 156597023
[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68865237
[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 91289660

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(O)C1=CCC(c2ccccc2)C=C1)COc1ccccc1.
What is the InChIKey of (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?
The InChIKey is AHMSGNIRMHLUCH-FSAZCHENSA-N. The full InChI is InChI=1S/C36H46O6Si/c1-36(2,3)43(4,5)42-29(24-39-28-14-10-7-11-15-28)20-21-30-31-22-34(37)40-33(31)23-32(30)41-35(38)27-18-16-26(17-19-27)25-12-8-6-9-13-25/h6-16,18-21,26,29-33,35,38H,17,22-24H2,1-5H3/b21-20+/t26?,29-,30-,31-,32-,33+,35?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 602.84 g/mol, XLogP of 7.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163419813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).