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

C16H28O2 — CID 10729514

IUPAC(1R,3aS,5aS,9aS,9bS)-1-methoxy-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran
SMILESCO[C@@H]1OC[C@H]2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]21
InChIInChI=1S/C16H28O2/c1-15(2)8-5-9-16(3)12(15)7-6-11-10-18-14(17-4)13(11)16/h11-14H,5-10H2,1-4H3/t11-,12+,13-,14-,16+/m1/s1
InChIKeySCPFXJGXNYBOFM-SGPHBRAGSA-N
MW252.40 g/mol
LogP3.85
Rot. Bonds1

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

(1R,3aS,5aS,9aS,9bS)-1-methoxy-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran (PubChem CID 10729514) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (1R,3aS,5aS,9aS,9bS)-1-methoxy-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran.

Molecular Properties

Compound Name(1R,3aS,5aS,9aS,9bS)-1-methoxy-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran
PubChem CID10729514
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(1R,3aS,5aS,9aS,9bS)-1-methoxy-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran
SMILESCO[C@@H]1OC[C@H]2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]21
InChIInChI=1S/C16H28O2/c1-15(2)8-5-9-16(3)12(15)7-6-11-10-18-14(17-4)13(11)16/h11-14H,5-10H2,1-4H3/t11-,12+,13-,14-,16+/m1/s1
InChIKeySCPFXJGXNYBOFM-SGPHBRAGSA-N
XLogP3.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aS,9aS,9bS)-1-methoxy-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran?
The IUPAC name of (1R,3aS,5aS,9aS,9bS)-1-methoxy-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran (CID 10729514) is (1R,3aS,5aS,9aS,9bS)-1-methoxy-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran.
What is the SMILES notation for (1R,3aS,5aS,9aS,9bS)-1-methoxy-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran?
The canonical SMILES for (1R,3aS,5aS,9aS,9bS)-1-methoxy-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran is CO[C@@H]1OC[C@H]2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]21.
What is the InChIKey of (1R,3aS,5aS,9aS,9bS)-1-methoxy-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran?
The InChIKey is SCPFXJGXNYBOFM-SGPHBRAGSA-N. The full InChI is InChI=1S/C16H28O2/c1-15(2)8-5-9-16(3)12(15)7-6-11-10-18-14(17-4)13(11)16/h11-14H,5-10H2,1-4H3/t11-,12+,13-,14-,16+/m1/s1.
What are the key properties of (1R,3aS,5aS,9aS,9bS)-1-methoxy-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran?
(1R,3aS,5aS,9aS,9bS)-1-methoxy-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran has a molecular weight of 252.40 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aS,9aS,9bS)-1-methoxy-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran is sourced from PubChem (CID 10729514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).