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

C16H28O3 — CID 12993403

IUPAC(3aR,5R,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5,7-diol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CCO[C@]3(C)C[C@@H](O)[C@@H]12
InChIInChI=1S/C16H28O3/c1-14(2)12(18)5-7-15(3)11-6-8-19-16(11,4)9-10(17)13(14)15/h10-13,17-18H,5-9H2,1-4H3/t10-,11-,12+,13+,15-,16-/m1/s1
InChIKeyHPWIQVUWCVVCFJ-VDXKCRADSA-N
MW268.40 g/mol
LogP2.35
Rot. Bonds

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

(3aR,5R,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5,7-diol (PubChem CID 12993403) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (3aR,5R,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5,7-diol.

Molecular Properties

Compound Name(3aR,5R,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5,7-diol
PubChem CID12993403
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(3aR,5R,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5,7-diol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CCO[C@]3(C)C[C@@H](O)[C@@H]12
InChIInChI=1S/C16H28O3/c1-14(2)12(18)5-7-15(3)11-6-8-19-16(11,4)9-10(17)13(14)15/h10-13,17-18H,5-9H2,1-4H3/t10-,11-,12+,13+,15-,16-/m1/s1
InChIKeyHPWIQVUWCVVCFJ-VDXKCRADSA-N
XLogP2.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5,7-diol?
The IUPAC name of (3aR,5R,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5,7-diol (CID 12993403) is (3aR,5R,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5,7-diol.
What is the SMILES notation for (3aR,5R,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5,7-diol?
The canonical SMILES for (3aR,5R,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5,7-diol is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CCO[C@]3(C)C[C@@H](O)[C@@H]12.
What is the InChIKey of (3aR,5R,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5,7-diol?
The InChIKey is HPWIQVUWCVVCFJ-VDXKCRADSA-N. The full InChI is InChI=1S/C16H28O3/c1-14(2)12(18)5-7-15(3)11-6-8-19-16(11,4)9-10(17)13(14)15/h10-13,17-18H,5-9H2,1-4H3/t10-,11-,12+,13+,15-,16-/m1/s1.
What are the key properties of (3aR,5R,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5,7-diol?
(3aR,5R,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5,7-diol has a molecular weight of 268.40 g/mol, XLogP of 2.35, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,5aR,7S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5,7-diol is sourced from PubChem (CID 12993403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).