[(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol

C15H26O3 — CID 10967051

IUPAC[(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol
SMILESCO[C@H]1O[C@@H](C)[C@H]2[C@@H]1C[C@H]1CCCC[C@@H]1[C@H]2CO
InChIInChI=1S/C15H26O3/c1-9-14-12(15(17-2)18-9)7-10-5-3-4-6-11(10)13(14)8-16/h9-16H,3-8H2,1-2H3/t9-,10+,11-,12-,13+,14-,15-/m0/s1
InChIKeyKGEKVIZSTNHHRV-RXGFZWQPSA-N
MW254.37 g/mol
LogP2.43
Rot. Bonds2

About [(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol

[(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol (PubChem CID 10967051) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is [(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol.

Molecular Properties

Compound Name[(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol
PubChem CID10967051
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name[(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol
SMILESCO[C@H]1O[C@@H](C)[C@H]2[C@@H]1C[C@H]1CCCC[C@@H]1[C@H]2CO
InChIInChI=1S/C15H26O3/c1-9-14-12(15(17-2)18-9)7-10-5-3-4-6-11(10)13(14)8-16/h9-16H,3-8H2,1-2H3/t9-,10+,11-,12-,13+,14-,15-/m0/s1
InChIKeyKGEKVIZSTNHHRV-RXGFZWQPSA-N
XLogP2.43
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol with MolForge

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Related Compounds

Dihydroisodrimeninol
CID 10657592
3,5-Dimethoxy-4-oxatricyclo[5.2.2.02,6]undecan-8-ol
CID 2729494
(3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol
CID 134180271
(3aR,8S,9aS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,8-diol
CID 162398490
(3R,3aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol
CID 10657585
(3S,3aS,5aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[e][2]benzofuran-3-ol
CID 21603124
(1R,3aS,5aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[g][2]benzofuran-1-ol
CID 21774494
(1S,3aS,5aS,9aS,9bS)-6,6,9a-trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[g][2]benzofuran-1-ol
CID 23427539
6,6,9a-Trimethyl-1,3,3a,4,5,5a,7,8,9,9b-decahydrobenzo[g][2]benzofuran-1-ol
CID 73836311
(1S,3S,3aS,4R,4aS,8aR,9aS)-4-hydroxy-1-methoxy-3-methyl-dodecahydronaphtho[2,3-c]furan
CID 10922673
(1S,3S,3aR,4S,4aS,8aR,9aS)-4-hydroxymethyl-1-methoxy-3-methyl-dodecahydronaphtho[2,3-c]furan
CID 15427656
1-methoxy-3,4,4-trimethyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran
CID 21337438

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol?
The IUPAC name of [(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol (CID 10967051) is [(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol.
What is the SMILES notation for [(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol?
The canonical SMILES for [(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol is CO[C@H]1O[C@@H](C)[C@H]2[C@@H]1C[C@H]1CCCC[C@@H]1[C@H]2CO.
What is the InChIKey of [(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol?
The InChIKey is KGEKVIZSTNHHRV-RXGFZWQPSA-N. The full InChI is InChI=1S/C15H26O3/c1-9-14-12(15(17-2)18-9)7-10-5-3-4-6-11(10)13(14)8-16/h9-16H,3-8H2,1-2H3/t9-,10+,11-,12-,13+,14-,15-/m0/s1.
What are the key properties of [(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol?
[(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol has a molecular weight of 254.37 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methanol is sourced from PubChem (CID 10967051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).