(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

C19H26O3 — CID 125481225

IUPAC(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
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OC)OC[C@@H]12
InChIInChI=1S/C19H26O3/c1-19-9-8-15-14-7-5-13(20-2)10-12(14)4-6-16(15)17(19)11-22-18(19)21-3/h5,7,10,15-18H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+/m1/s1
InChIKeyPIAFYQWRSNCWID-FQBWVUSXSA-N
MW302.41 g/mol
LogP3.76
Rot. Bonds2

About (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

(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 (PubChem CID 125481225) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125481225
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(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
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OC)OC[C@@H]12
InChIInChI=1S/C19H26O3/c1-19-9-8-15-14-7-5-13(20-2)10-12(14)4-6-16(15)17(19)11-22-18(19)21-3/h5,7,10,15-18H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+/m1/s1
InChIKeyPIAFYQWRSNCWID-FQBWVUSXSA-N
XLogP3.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 117066509
(8R,9S,13S,14S)-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
CID 57350340
(8S,9S,13S,14S,17S)-17-ethynyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 22797581
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 95561895

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OC)OC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is PIAFYQWRSNCWID-FQBWVUSXSA-N. The full InChI is InChI=1S/C19H26O3/c1-19-9-8-15-14-7-5-13(20-2)10-12(14)4-6-16(15)17(19)11-22-18(19)21-3/h5,7,10,15-18H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 302.41 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125481225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).