(3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol

C23H42O3Si — CID 122392524

IUPAC(3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol
SMILESCC(C)[Si](O[C@H]1CC[C@@]2(C)[C@@H](C=C[C@@H]3COC(O)[C@@H]32)[C@@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C23H42O3Si/c1-14(2)27(15(3)4,16(5)6)26-20-11-12-23(8)19(17(20)7)10-9-18-13-25-22(24)21(18)23/h9-10,14-22,24H,11-13H2,1-8H3/t17-,18+,19-,20-,21+,22?,23-/m0/s1
InChIKeyKBDPPYUIXHWFMJ-FDEIADKVSA-N
MW394.67 g/mol
LogP5.75
Rot. Bonds5

About (3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol

(3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol (PubChem CID 122392524) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is (3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol.

Molecular Properties

Compound Name(3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol
PubChem CID122392524
Molecular FormulaC23H42O3Si
Molecular Weight394.67 g/mol
Exact Mass394.29
IUPAC Name(3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol
SMILESCC(C)[Si](O[C@H]1CC[C@@]2(C)[C@@H](C=C[C@@H]3COC(O)[C@@H]32)[C@@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C23H42O3Si/c1-14(2)27(15(3)4,16(5)6)26-20-11-12-23(8)19(17(20)7)10-9-18-13-25-22(24)21(18)23/h9-10,14-22,24H,11-13H2,1-8H3/t17-,18+,19-,20-,21+,22?,23-/m0/s1
InChIKeyKBDPPYUIXHWFMJ-FDEIADKVSA-N
XLogP5.75
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol?
The IUPAC name of (3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol (CID 122392524) is (3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol.
What is the SMILES notation for (3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol?
The canonical SMILES for (3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol is CC(C)[Si](O[C@H]1CC[C@@]2(C)[C@@H](C=C[C@@H]3COC(O)[C@@H]32)[C@@H]1C)(C(C)C)C(C)C.
What is the InChIKey of (3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol?
The InChIKey is KBDPPYUIXHWFMJ-FDEIADKVSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-14(2)27(15(3)4,16(5)6)26-20-11-12-23(8)19(17(20)7)10-9-18-13-25-22(24)21(18)23/h9-10,14-22,24H,11-13H2,1-8H3/t17-,18+,19-,20-,21+,22?,23-/m0/s1.
What are the key properties of (3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol?
(3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol has a molecular weight of 394.67 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,6S,7S,9aS,9bS)-6,9a-dimethyl-7-tri(propan-2-yl)silyloxy-3,3a,5a,6,7,8,9,9b-octahydro-1H-benzo[g][2]benzofuran-1-ol is sourced from PubChem (CID 122392524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).