1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol

C14H18O2 — CID 146232812

IUPAC1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol
SMILESOc1ccc2c(c1)CCC1CC(O)CCC21
InChIInChI=1S/C14H18O2/c15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13/h3,5,7,10,12,14-16H,1-2,4,6,8H2
InChIKeyGDRAWANOQYARNN-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.58
Rot. Bonds

About 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol

1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol (PubChem CID 146232812) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol.

Molecular Properties

Compound Name1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol
PubChem CID146232812
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol
SMILESOc1ccc2c(c1)CCC1CC(O)CCC21
InChIInChI=1S/C14H18O2/c15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13/h3,5,7,10,12,14-16H,1-2,4,6,8H2
InChIKeyGDRAWANOQYARNN-UHFFFAOYSA-N
XLogP2.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-ethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol;propane
CID 142151441
7-(hydroxymethyl)-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 14409750
(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 21118274
5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol
CID 19431313
1-[(4-hydroxycyclohexyl)amino]-2,3-dihydro-1H-inden-5-ol
CID 107682715
(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-2-ol
CID 129388444
3'-ethynylspiro[5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-7,2'-oxirane]-2-ol
CID 123703346
(8S,9S,14S,16R,17R)-3,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid
CID 53321635
17,17-dimethyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol
CID 66806140
(1S)-1-amino-2,3-dihydro-1H-inden-5-ol;hydrochloride
CID 156588205
2,7-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 21032882
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol?
The IUPAC name of 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol (CID 146232812) is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol.
What is the SMILES notation for 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol?
The canonical SMILES for 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol is Oc1ccc2c(c1)CCC1CC(O)CCC21.
What is the InChIKey of 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol?
The InChIKey is GDRAWANOQYARNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13/h3,5,7,10,12,14-16H,1-2,4,6,8H2.
What are the key properties of 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol?
1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol has a molecular weight of 218.30 g/mol, XLogP of 2.58, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol is sourced from PubChem (CID 146232812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).