(3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran

C18H24O2 — CID 125481159

IUPAC(3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)COC[C@@H]12
InChIInChI=1S/C18H24O2/c1-18-8-7-15-14-6-4-13(19-2)9-12(14)3-5-16(15)17(18)10-20-11-18/h4,6,9,15-17H,3,5,7-8,10-11H2,1-2H3/t15-,16-,17+,18-/m1/s1
InChIKeyDGUFQQPYLQTRTE-ZJPYXAASSA-N
MW272.39 g/mol
LogP3.79
Rot. Bonds1

About (3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran

(3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran (PubChem CID 125481159) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran.

Molecular Properties

Compound Name(3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran
PubChem CID125481159
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)COC[C@@H]12
InChIInChI=1S/C18H24O2/c1-18-8-7-15-14-6-4-13(19-2)9-12(14)3-5-16(15)17(18)10-20-11-18/h4,6,9,15-17H,3,5,7-8,10-11H2,1-2H3/t15-,16-,17+,18-/m1/s1
InChIKeyDGUFQQPYLQTRTE-ZJPYXAASSA-N
XLogP3.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran with MolForge

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Related Compounds

(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(1R,3aS,3bR,9bS,11aS)-1,7-dimethoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran
CID 125481225
(8S,9S,13R,14R,16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol
CID 124936098
(8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene
CID 154204484
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8R,9S,13S,14S,17R)-3-methoxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxetane]
CID 72793484
(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 29057021

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran?
The IUPAC name of (3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran (CID 125481159) is (3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran.
What is the SMILES notation for (3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran?
The canonical SMILES for (3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)COC[C@@H]12.
What is the InChIKey of (3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran?
The InChIKey is DGUFQQPYLQTRTE-ZJPYXAASSA-N. The full InChI is InChI=1S/C18H24O2/c1-18-8-7-15-14-6-4-13(19-2)9-12(14)3-5-16(15)17(18)10-20-11-18/h4,6,9,15-17H,3,5,7-8,10-11H2,1-2H3/t15-,16-,17+,18-/m1/s1.
What are the key properties of (3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran?
(3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran has a molecular weight of 272.39 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran is sourced from PubChem (CID 125481159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).