(3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol

C15H26O2 — CID 10657585

IUPAC(3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@@H]1[C@H](O)OC[C@@H]12
InChIInChI=1S/C15H26O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h10-13,16H,4-9H2,1-3H3/t10-,11-,12?,13+,15+/m0/s1
InChIKeyHPKDNZJJEZZOAC-LHVJQFCMSA-N
MW238.37 g/mol
LogP3.19
Rot. Bonds

About (3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol

(3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol (PubChem CID 10657585) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol.

Molecular Properties

Compound Name(3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol
PubChem CID10657585
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@@H]1[C@H](O)OC[C@@H]12
InChIInChI=1S/C15H26O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h10-13,16H,4-9H2,1-3H3/t10-,11-,12?,13+,15+/m0/s1
InChIKeyHPKDNZJJEZZOAC-LHVJQFCMSA-N
XLogP3.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol?
The IUPAC name of (3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol (CID 10657585) is (3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol.
What is the SMILES notation for (3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol?
The canonical SMILES for (3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol is CC1(C)CCC[C@@]2(C)C1CC[C@@H]1[C@H](O)OC[C@@H]12.
What is the InChIKey of (3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol?
The InChIKey is HPKDNZJJEZZOAC-LHVJQFCMSA-N. The full InChI is InChI=1S/C15H26O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h10-13,16H,4-9H2,1-3H3/t10-,11-,12?,13+,15+/m0/s1.
What are the key properties of (3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol?
(3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol has a molecular weight of 238.37 g/mol, XLogP of 3.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol is sourced from PubChem (CID 10657585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).