(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one

C18H24O2 — CID 139609243

IUPAC(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
SMILESC[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12
InChIInChI=1S/C18H24O2/c1-17-9-4-3-5-12(17)6-7-13-14(17)8-10-18(2)15(13)11-20-16(18)19/h3,5-6,13-15H,4,7-11H2,1-2H3/t13-,14+,15+,17+,18+/m1/s1
InChIKeyKFBJYJGWDLMWTP-RCMKLKEOSA-N
MW272.39 g/mol
LogP3.88
Rot. Bonds

About (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one

(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one (PubChem CID 139609243) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
PubChem CID139609243
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
SMILESC[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12
InChIInChI=1S/C18H24O2/c1-17-9-4-3-5-12(17)6-7-13-14(17)8-10-18(2)15(13)11-20-16(18)19/h3,5-6,13-15H,4,7-11H2,1-2H3/t13-,14+,15+,17+,18+/m1/s1
InChIKeyKFBJYJGWDLMWTP-RCMKLKEOSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one with MolForge

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Related Compounds

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CID 44178646
9a,11a-Dimethyl-3a,4,5,9a,9b,10,11,11a-octahydro-3H,3bH-phenanthro[1,2-c]furan-1,7-dione
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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
The IUPAC name of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one (CID 139609243) is (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one.
What is the SMILES notation for (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
The canonical SMILES for (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one is C[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12.
What is the InChIKey of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
The InChIKey is KFBJYJGWDLMWTP-RCMKLKEOSA-N. The full InChI is InChI=1S/C18H24O2/c1-17-9-4-3-5-12(17)6-7-13-14(17)8-10-18(2)15(13)11-20-16(18)19/h3,5-6,13-15H,4,7-11H2,1-2H3/t13-,14+,15+,17+,18+/m1/s1.
What are the key properties of (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one?
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one has a molecular weight of 272.39 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-naphtho[2,1-e][2]benzofuran-1-one is sourced from PubChem (CID 139609243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).