[(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol

C23H28O3 — CID 59504470

IUPAC[(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol
SMILESCOc1ccc([C@H]2[C@H]3CCCC[C@H]3c3cc(OC)ccc3[C@H]2CO)cc1
InChIInChI=1S/C23H28O3/c1-25-16-9-7-15(8-10-16)23-20-6-4-3-5-18(20)21-13-17(26-2)11-12-19(21)22(23)14-24/h7-13,18,20,22-24H,3-6,14H2,1-2H3/t18-,20+,22-,23+/m1/s1
InChIKeyUNSAZGURRPCDIH-IYSOMAHNSA-N
MW352.47 g/mol
LogP4.85
Rot. Bonds4

About [(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol

[(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol (PubChem CID 59504470) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is [(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol.

Molecular Properties

Compound Name[(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol
PubChem CID59504470
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name[(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol
SMILESCOc1ccc([C@H]2[C@H]3CCCC[C@H]3c3cc(OC)ccc3[C@H]2CO)cc1
InChIInChI=1S/C23H28O3/c1-25-16-9-7-15(8-10-16)23-20-6-4-3-5-18(20)21-13-17(26-2)11-12-19(21)22(23)14-24/h7-13,18,20,22-24H,3-6,14H2,1-2H3/t18-,20+,22-,23+/m1/s1
InChIKeyUNSAZGURRPCDIH-IYSOMAHNSA-N
XLogP4.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol with MolForge

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Related Compounds

(4aR,9R,10S,10aS)-6-methoxy-9-(methoxymethyl)-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 59504330
methyl (4aR,9R,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-carboxylate
CID 59504378
(4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-ol
CID 59504421
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
(3aS,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzofuran-5-ol
CID 143278481
9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
CID 15123211
[(2R,3S)-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol
CID 101241547
1-methoxy-4-[(1S,2R)-2-methoxycyclohexyl]benzene
CID 138979383
methyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate
CID 59504340
7-methoxy-2,3,4,4a,9,9a-hexahydro-1H-fluorene
CID 68524779
trans-(1R,2S)-2-(2,5-dimethoxyphenyl)cyclohexan-1-ol
CID 6994758
4-ethyl-7-methoxy-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrole
CID 58598878

Frequently Asked Questions

What is the IUPAC name of [(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol?
The IUPAC name of [(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol (CID 59504470) is [(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol.
What is the SMILES notation for [(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol?
The canonical SMILES for [(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol is COc1ccc([C@H]2[C@H]3CCCC[C@H]3c3cc(OC)ccc3[C@H]2CO)cc1.
What is the InChIKey of [(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol?
The InChIKey is UNSAZGURRPCDIH-IYSOMAHNSA-N. The full InChI is InChI=1S/C23H28O3/c1-25-16-9-7-15(8-10-16)23-20-6-4-3-5-18(20)21-13-17(26-2)11-12-19(21)22(23)14-24/h7-13,18,20,22-24H,3-6,14H2,1-2H3/t18-,20+,22-,23+/m1/s1.
What are the key properties of [(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol?
[(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol has a molecular weight of 352.47 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,9S,10S,10aS)-6-methoxy-10-(4-methoxyphenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-yl]methanol is sourced from PubChem (CID 59504470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).