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

C15H26O — CID 70475897

IUPAC(3aS,5aR,9aS,9bR)-3a,6,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran
SMILESCC1(C)CCC[C@H]2[C@H]1CC[C@]1(C)OCC[C@H]21
InChIInChI=1S/C15H26O/c1-14(2)8-4-5-11-12(14)6-9-15(3)13(11)7-10-16-15/h11-13H,4-10H2,1-3H3/t11-,12+,13+,15-/m0/s1
InChIKeyNJKXVPAWQDQEEP-JLNYLFASSA-N
MW222.37 g/mol
LogP4.02
Rot. Bonds

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

(3aS,5aR,9aS,9bR)-3a,6,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran (PubChem CID 70475897) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (3aS,5aR,9aS,9bR)-3a,6,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name(3aS,5aR,9aS,9bR)-3a,6,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran
PubChem CID70475897
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(3aS,5aR,9aS,9bR)-3a,6,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran
SMILESCC1(C)CCC[C@H]2[C@H]1CC[C@]1(C)OCC[C@H]21
InChIInChI=1S/C15H26O/c1-14(2)8-4-5-11-12(14)6-9-15(3)13(11)7-10-16-15/h11-13H,4-10H2,1-3H3/t11-,12+,13+,15-/m0/s1
InChIKeyNJKXVPAWQDQEEP-JLNYLFASSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,9aS,9bR)-3a,6,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran?
The IUPAC name of (3aS,5aR,9aS,9bR)-3a,6,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran (CID 70475897) is (3aS,5aR,9aS,9bR)-3a,6,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran.
What is the SMILES notation for (3aS,5aR,9aS,9bR)-3a,6,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran?
The canonical SMILES for (3aS,5aR,9aS,9bR)-3a,6,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran is CC1(C)CCC[C@H]2[C@H]1CC[C@]1(C)OCC[C@H]21.
What is the InChIKey of (3aS,5aR,9aS,9bR)-3a,6,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran?
The InChIKey is NJKXVPAWQDQEEP-JLNYLFASSA-N. The full InChI is InChI=1S/C15H26O/c1-14(2)8-4-5-11-12(14)6-9-15(3)13(11)7-10-16-15/h11-13H,4-10H2,1-3H3/t11-,12+,13+,15-/m0/s1.
What are the key properties of (3aS,5aR,9aS,9bR)-3a,6,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran?
(3aS,5aR,9aS,9bR)-3a,6,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran has a molecular weight of 222.37 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,9aS,9bR)-3a,6,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran is sourced from PubChem (CID 70475897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).