(3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one

C21H40O5Si2 — CID 71137965

IUPAC(3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one
SMILESCC(C)(CC[C@]1(O)C=C[C@@H]2CC(=O)O[C@@H]2[C@@H]1CC(C)(C)[Si](C)(C)O)[Si](C)(C)O
InChIInChI=1S/C21H40O5Si2/c1-19(2,27(5,6)24)11-12-21(23)10-9-15-13-17(22)26-18(15)16(21)14-20(3,4)28(7,8)25/h9-10,15-16,18,23-25H,11-14H2,1-8H3/t15-,16+,18+,21-/m1/s1
InChIKeyOIPSAECSXCQPCA-JIYIMXKPSA-N
MW428.72 g/mol
LogP3.96
Rot. Bonds7

About (3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one

(3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 71137965) has the molecular formula C21H40O5Si2 and a molecular weight of 428.72 g/mol. Its IUPAC name is (3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one
PubChem CID71137965
Molecular FormulaC21H40O5Si2
Molecular Weight428.72 g/mol
Exact Mass428.24
IUPAC Name(3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one
SMILESCC(C)(CC[C@]1(O)C=C[C@@H]2CC(=O)O[C@@H]2[C@@H]1CC(C)(C)[Si](C)(C)O)[Si](C)(C)O
InChIInChI=1S/C21H40O5Si2/c1-19(2,27(5,6)24)11-12-21(23)10-9-15-13-17(22)26-18(15)16(21)14-20(3,4)28(7,8)25/h9-10,15-16,18,23-25H,11-14H2,1-8H3/t15-,16+,18+,21-/m1/s1
InChIKeyOIPSAECSXCQPCA-JIYIMXKPSA-N
XLogP3.96
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.72
LogP ≤ 53.96
H-Bond Donors ≤ 53
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 (3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one (CID 71137965) is (3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one is CC(C)(CC[C@]1(O)C=C[C@@H]2CC(=O)O[C@@H]2[C@@H]1CC(C)(C)[Si](C)(C)O)[Si](C)(C)O.
What is the InChIKey of (3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is OIPSAECSXCQPCA-JIYIMXKPSA-N. The full InChI is InChI=1S/C21H40O5Si2/c1-19(2,27(5,6)24)11-12-21(23)10-9-15-13-17(22)26-18(15)16(21)14-20(3,4)28(7,8)25/h9-10,15-16,18,23-25H,11-14H2,1-8H3/t15-,16+,18+,21-/m1/s1.
What are the key properties of (3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one?
(3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 428.72 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 71137965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).