(3aR,4R,5R,6aS)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C34H36O4SSi — CID 70670693

IUPAC(3aR,4R,5R,6aS)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)c1cc2ccccc2s1)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H36O4SSi/c1-34(2,40(37,25-12-5-3-6-13-25)26-14-7-4-8-15-26)22-24(32-19-23-11-9-10-16-31(23)39-32)17-18-27-28-20-33(36)38-30(28)21-29(27)35/h3-19,24,27-30,35,37H,20-22H2,1-2H3/b18-17+/t24-,27+,28+,29+,30-/m0/s1
InChIKeyVYFAZXYZLFWHNH-BMGSTQSNSA-N
MW568.81 g/mol
LogP5.78
Rot. Bonds8

About (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70670693) has the molecular formula C34H36O4SSi and a molecular weight of 568.81 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70670693
Molecular FormulaC34H36O4SSi
Molecular Weight568.81 g/mol
Exact Mass568.21
IUPAC Name(3aR,4R,5R,6aS)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)c1cc2ccccc2s1)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H36O4SSi/c1-34(2,40(37,25-12-5-3-6-13-25)26-14-7-4-8-15-26)22-24(32-19-23-11-9-10-16-31(23)39-32)17-18-27-28-20-33(36)38-30(28)21-29(27)35/h3-19,24,27-30,35,37H,20-22H2,1-2H3/b18-17+/t24-,27+,28+,29+,30-/m0/s1
InChIKeyVYFAZXYZLFWHNH-BMGSTQSNSA-N
XLogP5.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70670693) is (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-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-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)(C[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)c1cc2ccccc2s1)[Si](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is VYFAZXYZLFWHNH-BMGSTQSNSA-N. The full InChI is InChI=1S/C34H36O4SSi/c1-34(2,40(37,25-12-5-3-6-13-25)26-14-7-4-8-15-26)22-24(32-19-23-11-9-10-16-31(23)39-32)17-18-27-28-20-33(36)38-30(28)21-29(27)35/h3-19,24,27-30,35,37H,20-22H2,1-2H3/b18-17+/t24-,27+,28+,29+,30-/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 568.81 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70670693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).