(3R,3aS,4aR,5R,9aS)-3,4a,5-trimethyl-2,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-3-ol

C15H24O2 — CID 162950258

IUPAC(3R,3aS,4aR,5R,9aS)-3,4a,5-trimethyl-2,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-3-ol
SMILESC[C@@H]1CCCC2=C[C@@H]3OC[C@](C)(O)[C@H]3C[C@@]21C
InChIInChI=1S/C15H24O2/c1-10-5-4-6-11-7-13-12(8-14(10,11)2)15(3,16)9-17-13/h7,10,12-13,16H,4-6,8-9H2,1-3H3/t10-,12+,13+,14-,15+/m1/s1
InChIKeyHCNNHGMVCVVVJS-NZNQWUEYSA-N
MW236.35 g/mol
LogP2.91
Rot. Bonds

About (3R,3aS,4aR,5R,9aS)-3,4a,5-trimethyl-2,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-3-ol

(3R,3aS,4aR,5R,9aS)-3,4a,5-trimethyl-2,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-3-ol (PubChem CID 162950258) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3R,3aS,4aR,5R,9aS)-3,4a,5-trimethyl-2,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-3-ol.

Molecular Properties

Compound Name(3R,3aS,4aR,5R,9aS)-3,4a,5-trimethyl-2,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-3-ol
PubChem CID162950258
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3R,3aS,4aR,5R,9aS)-3,4a,5-trimethyl-2,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-3-ol
SMILESC[C@@H]1CCCC2=C[C@@H]3OC[C@](C)(O)[C@H]3C[C@@]21C
InChIInChI=1S/C15H24O2/c1-10-5-4-6-11-7-13-12(8-14(10,11)2)15(3,16)9-17-13/h7,10,12-13,16H,4-6,8-9H2,1-3H3/t10-,12+,13+,14-,15+/m1/s1
InChIKeyHCNNHGMVCVVVJS-NZNQWUEYSA-N
XLogP2.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4aR,5R,9aS)-3,4a,5-trimethyl-2,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-3-ol?
The IUPAC name of (3R,3aS,4aR,5R,9aS)-3,4a,5-trimethyl-2,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-3-ol (CID 162950258) is (3R,3aS,4aR,5R,9aS)-3,4a,5-trimethyl-2,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-3-ol.
What is the SMILES notation for (3R,3aS,4aR,5R,9aS)-3,4a,5-trimethyl-2,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-3-ol?
The canonical SMILES for (3R,3aS,4aR,5R,9aS)-3,4a,5-trimethyl-2,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-3-ol is C[C@@H]1CCCC2=C[C@@H]3OC[C@](C)(O)[C@H]3C[C@@]21C.
What is the InChIKey of (3R,3aS,4aR,5R,9aS)-3,4a,5-trimethyl-2,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-3-ol?
The InChIKey is HCNNHGMVCVVVJS-NZNQWUEYSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-5-4-6-11-7-13-12(8-14(10,11)2)15(3,16)9-17-13/h7,10,12-13,16H,4-6,8-9H2,1-3H3/t10-,12+,13+,14-,15+/m1/s1.
What are the key properties of (3R,3aS,4aR,5R,9aS)-3,4a,5-trimethyl-2,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-3-ol?
(3R,3aS,4aR,5R,9aS)-3,4a,5-trimethyl-2,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-3-ol has a molecular weight of 236.35 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4aR,5R,9aS)-3,4a,5-trimethyl-2,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-3-ol is sourced from PubChem (CID 162950258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).