(3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol

C16H28O2 — CID 12993402

IUPAC(3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CCO[C@]3(C)CC[C@@H]12
InChIInChI=1S/C16H28O2/c1-14(2)11-5-9-16(4)12(7-10-18-16)15(11,3)8-6-13(14)17/h11-13,17H,5-10H2,1-4H3/t11-,12+,13-,15-,16+/m0/s1
InChIKeyXZUJHYMMQZZRER-KUCCMMOJSA-N
MW252.40 g/mol
LogP3.38
Rot. Bonds

About (3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol

(3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol (PubChem CID 12993402) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol.

Molecular Properties

Compound Name(3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol
PubChem CID12993402
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CCO[C@]3(C)CC[C@@H]12
InChIInChI=1S/C16H28O2/c1-14(2)11-5-9-16(4)12(7-10-18-16)15(11,3)8-6-13(14)17/h11-13,17H,5-10H2,1-4H3/t11-,12+,13-,15-,16+/m0/s1
InChIKeyXZUJHYMMQZZRER-KUCCMMOJSA-N
XLogP3.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol?
The IUPAC name of (3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol (CID 12993402) is (3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol.
What is the SMILES notation for (3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol?
The canonical SMILES for (3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CCO[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol?
The InChIKey is XZUJHYMMQZZRER-KUCCMMOJSA-N. The full InChI is InChI=1S/C16H28O2/c1-14(2)11-5-9-16(4)12(7-10-18-16)15(11,3)8-6-13(14)17/h11-13,17H,5-10H2,1-4H3/t11-,12+,13-,15-,16+/m0/s1.
What are the key properties of (3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol?
(3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol has a molecular weight of 252.40 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol is sourced from PubChem (CID 12993402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).