2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol

C21H24O3 — CID 66652236

IUPAC2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol
SMILESOCc1cc2c(cc1O)C1CCCCC1C(c1ccc(O)cc1)C2
InChIInChI=1S/C21H24O3/c22-12-15-9-14-10-19(13-5-7-16(23)8-6-13)17-3-1-2-4-18(17)20(14)11-21(15)24/h5-9,11,17-19,22-24H,1-4,10,12H2
InChIKeyCFNCINVHFVDHNX-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.20
Rot. Bonds2

About 2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol

2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol (PubChem CID 66652236) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol
PubChem CID66652236
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol
SMILESOCc1cc2c(cc1O)C1CCCCC1C(c1ccc(O)cc1)C2
InChIInChI=1S/C21H24O3/c22-12-15-9-14-10-19(13-5-7-16(23)8-6-13)17-3-1-2-4-18(17)20(14)11-21(15)24/h5-9,11,17-19,22-24H,1-4,10,12H2
InChIKeyCFNCINVHFVDHNX-UHFFFAOYSA-N
XLogP4.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol with MolForge

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Related Compounds

(4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol
CID 11572925
3-[3-hydroxy-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]-1-piperidin-1-ylpropan-1-one
CID 66652661
4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol
CID 66652150
5-(4-hydroxyphenyl)-1,2,3,4,4a,5,6,8,9,12b-decahydronaphtho[2,1-g]chromen-10-one
CID 66651978
6-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol
CID 66651907
(3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol
CID 11855726
4-(2-fluorocyclohexyl)phenol
CID 83855788
4-[(1S,2R)-2-hydroxycyclopentyl]phenol
CID 163763811
ethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 142244900
(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-2-ol
CID 129388444
(3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 158135168
4-[2-(difluoromethyl)cyclohexyl]phenol
CID 115035515

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol?
The IUPAC name of 2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol (CID 66652236) is 2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol.
What is the SMILES notation for 2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol?
The canonical SMILES for 2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol is OCc1cc2c(cc1O)C1CCCCC1C(c1ccc(O)cc1)C2.
What is the InChIKey of 2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol?
The InChIKey is CFNCINVHFVDHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c22-12-15-9-14-10-19(13-5-7-16(23)8-6-13)17-3-1-2-4-18(17)20(14)11-21(15)24/h5-9,11,17-19,22-24H,1-4,10,12H2.
What are the key properties of 2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol?
2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol has a molecular weight of 324.42 g/mol, XLogP of 4.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol is sourced from PubChem (CID 66652236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).