(3aR,4S,5R,6aS)-5-hydroxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C17H32O4Si — CID 66691246

IUPAC(3aR,4S,5R,6aS)-5-hydroxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)[Si](OC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)(C(C)C)C(C)C
InChIInChI=1S/C17H32O4Si/c1-10(2)22(11(3)4,12(5)6)20-9-14-13-7-17(19)21-16(13)8-15(14)18/h10-16,18H,7-9H2,1-6H3/t13-,14-,15-,16+/m1/s1
InChIKeyXOPFQDDNZIDNMV-FPCVCCKLSA-N
MW328.53 g/mol
LogP3.49
Rot. Bonds6

About (3aR,4S,5R,6aS)-5-hydroxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5R,6aS)-5-hydroxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 66691246) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-5-hydroxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-5-hydroxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID66691246
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name(3aR,4S,5R,6aS)-5-hydroxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)[Si](OC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)(C(C)C)C(C)C
InChIInChI=1S/C17H32O4Si/c1-10(2)22(11(3)4,12(5)6)20-9-14-13-7-17(19)21-16(13)8-15(14)18/h10-16,18H,7-9H2,1-6H3/t13-,14-,15-,16+/m1/s1
InChIKeyXOPFQDDNZIDNMV-FPCVCCKLSA-N
XLogP3.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aS)-5-hydroxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-5-hydroxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 66691246) is (3aR,4S,5R,6aS)-5-hydroxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-5-hydroxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-5-hydroxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)[Si](OC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)(C(C)C)C(C)C.
What is the InChIKey of (3aR,4S,5R,6aS)-5-hydroxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is XOPFQDDNZIDNMV-FPCVCCKLSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-10(2)22(11(3)4,12(5)6)20-9-14-13-7-17(19)21-16(13)8-15(14)18/h10-16,18H,7-9H2,1-6H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-5-hydroxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-5-hydroxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 328.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-5-hydroxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 66691246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).