(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one

C20H30O2 — CID 11098690

IUPAC(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC=C4C(=O)OC[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H30O2/c1-18(2)9-5-10-20(4)15(18)8-11-19(3)14-12-22-17(21)13(14)6-7-16(19)20/h6,14-16H,5,7-12H2,1-4H3/t14-,15+,16+,19+,20+/m1/s1
InChIKeyDCFIJMVSAFTYKV-MWTROVGWSA-N
MW302.46 g/mol
LogP4.74
Rot. Bonds

About (3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one

(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one (PubChem CID 11098690) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one
PubChem CID11098690
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC=C4C(=O)OC[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H30O2/c1-18(2)9-5-10-20(4)15(18)8-11-19(3)14-12-22-17(21)13(14)6-7-16(19)20/h6,14-16H,5,7-12H2,1-4H3/t14-,15+,16+,19+,20+/m1/s1
InChIKeyDCFIJMVSAFTYKV-MWTROVGWSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one?
The IUPAC name of (3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one (CID 11098690) is (3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one.
What is the SMILES notation for (3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one?
The canonical SMILES for (3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one is CC1(C)CCC[C@]2(C)[C@H]3CC=C4C(=O)OC[C@H]4[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one?
The InChIKey is DCFIJMVSAFTYKV-MWTROVGWSA-N. The full InChI is InChI=1S/C20H30O2/c1-18(2)9-5-10-20(4)15(18)8-11-19(3)14-12-22-17(21)13(14)6-7-16(19)20/h6,14-16H,5,7-12H2,1-4H3/t14-,15+,16+,19+,20+/m1/s1.
What are the key properties of (3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one?
(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one has a molecular weight of 302.46 g/mol, XLogP of 4.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one is sourced from PubChem (CID 11098690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).