(1S,3S,3aS,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-ol

C14H24O3 — CID 10922673

IUPAC(1S,3S,3aS,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-ol
SMILESCO[C@H]1O[C@@H](C)[C@@H]2[C@H](O)[C@H]3CCCC[C@@H]3C[C@H]12
InChIInChI=1S/C14H24O3/c1-8-12-11(14(16-2)17-8)7-9-5-3-4-6-10(9)13(12)15/h8-15H,3-7H2,1-2H3/t8-,9+,10-,11-,12-,13+,14-/m0/s1
InChIKeyCNQDPGKENYBVGT-PIMNXYNNSA-N
MW240.34 g/mol
LogP2.18
Rot. Bonds1

About (1S,3S,3aS,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-ol

(1S,3S,3aS,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-ol (PubChem CID 10922673) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (1S,3S,3aS,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-ol.

Molecular Properties

Compound Name(1S,3S,3aS,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-ol
PubChem CID10922673
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(1S,3S,3aS,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-ol
SMILESCO[C@H]1O[C@@H](C)[C@@H]2[C@H](O)[C@H]3CCCC[C@@H]3C[C@H]12
InChIInChI=1S/C14H24O3/c1-8-12-11(14(16-2)17-8)7-9-5-3-4-6-10(9)13(12)15/h8-15H,3-7H2,1-2H3/t8-,9+,10-,11-,12-,13+,14-/m0/s1
InChIKeyCNQDPGKENYBVGT-PIMNXYNNSA-N
XLogP2.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3S,3aS,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-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aS,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-ol?
The IUPAC name of (1S,3S,3aS,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-ol (CID 10922673) is (1S,3S,3aS,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-ol.
What is the SMILES notation for (1S,3S,3aS,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-ol?
The canonical SMILES for (1S,3S,3aS,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-ol is CO[C@H]1O[C@@H](C)[C@@H]2[C@H](O)[C@H]3CCCC[C@@H]3C[C@H]12.
What is the InChIKey of (1S,3S,3aS,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-ol?
The InChIKey is CNQDPGKENYBVGT-PIMNXYNNSA-N. The full InChI is InChI=1S/C14H24O3/c1-8-12-11(14(16-2)17-8)7-9-5-3-4-6-10(9)13(12)15/h8-15H,3-7H2,1-2H3/t8-,9+,10-,11-,12-,13+,14-/m0/s1.
What are the key properties of (1S,3S,3aS,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-ol?
(1S,3S,3aS,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-ol has a molecular weight of 240.34 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aS,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-ol is sourced from PubChem (CID 10922673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).