(3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one

C21H38O4Si2 — CID 15762018

IUPAC(3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESCC1=C2[C@@H](C[C@@H]1O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C21H38O4Si2/c1-13-15-10-11-21(3,25-27(7,8)9)16-12-17(24-26(4,5)6)14(2)18(16)19(15)23-20(13)22/h13,15-17,19H,10-12H2,1-9H3/t13-,15-,16+,17-,19+,21+/m0/s1
InChIKeyJABSFROYSJDCSF-BVSAQOQSSA-N
MW410.70 g/mol
LogP5.12
Rot. Bonds4

About (3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one

(3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 15762018) has the molecular formula C21H38O4Si2 and a molecular weight of 410.70 g/mol. Its IUPAC name is (3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID15762018
Molecular FormulaC21H38O4Si2
Molecular Weight410.70 g/mol
Exact Mass410.23
IUPAC Name(3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESCC1=C2[C@@H](C[C@@H]1O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C21H38O4Si2/c1-13-15-10-11-21(3,25-27(7,8)9)16-12-17(24-26(4,5)6)14(2)18(16)19(15)23-20(13)22/h13,15-17,19H,10-12H2,1-9H3/t13-,15-,16+,17-,19+,21+/m0/s1
InChIKeyJABSFROYSJDCSF-BVSAQOQSSA-N
XLogP5.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.70
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one (CID 15762018) is (3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one is CC1=C2[C@@H](C[C@@H]1O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)CC[C@H]1[C@H](C)C(=O)O[C@@H]21.
What is the InChIKey of (3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is JABSFROYSJDCSF-BVSAQOQSSA-N. The full InChI is InChI=1S/C21H38O4Si2/c1-13-15-10-11-21(3,25-27(7,8)9)16-12-17(24-26(4,5)6)14(2)18(16)19(15)23-20(13)22/h13,15-17,19H,10-12H2,1-9H3/t13-,15-,16+,17-,19+,21+/m0/s1.
What are the key properties of (3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one?
(3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 410.70 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,6aR,8S,9bR)-3,6,9-trimethyl-6,8-bis(trimethylsilyloxy)-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 15762018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).