(5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran

C15H24O — CID 102144540

IUPAC(5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
SMILESCC1(C)CCC[C@]2(C)[C@H]3COCC3=CC[C@@H]12
InChIInChI=1S/C15H24O/c1-14(2)7-4-8-15(3)12-10-16-9-11(12)5-6-13(14)15/h5,12-13H,4,6-10H2,1-3H3/t12-,13-,15+/m0/s1
InChIKeyZILKDRJIKKCCSJ-KCQAQPDRSA-N
MW220.36 g/mol
LogP3.80
Rot. Bonds

About (5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran

(5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran (PubChem CID 102144540) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran.

Molecular Properties

Compound Name(5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
PubChem CID102144540
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
SMILESCC1(C)CCC[C@]2(C)[C@H]3COCC3=CC[C@@H]12
InChIInChI=1S/C15H24O/c1-14(2)7-4-8-15(3)12-10-16-9-11(12)5-6-13(14)15/h5,12-13H,4,6-10H2,1-3H3/t12-,13-,15+/m0/s1
InChIKeyZILKDRJIKKCCSJ-KCQAQPDRSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran?
The IUPAC name of (5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran (CID 102144540) is (5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran.
What is the SMILES notation for (5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran?
The canonical SMILES for (5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran is CC1(C)CCC[C@]2(C)[C@H]3COCC3=CC[C@@H]12.
What is the InChIKey of (5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran?
The InChIKey is ZILKDRJIKKCCSJ-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H24O/c1-14(2)7-4-8-15(3)12-10-16-9-11(12)5-6-13(14)15/h5,12-13H,4,6-10H2,1-3H3/t12-,13-,15+/m0/s1.
What are the key properties of (5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran?
(5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran has a molecular weight of 220.36 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran is sourced from PubChem (CID 102144540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).