8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol

C20H30O2 — CID 59125908

IUPAC8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol
SMILESCCCCC1C(C)CCC2c3cc(OC)c(O)cc3CCC21
InChIInChI=1S/C20H30O2/c1-4-5-6-15-13(2)7-9-17-16(15)10-8-14-11-19(21)20(22-3)12-18(14)17/h11-13,15-17,21H,4-10H2,1-3H3
InChIKeyZIFFKNWROHKIHU-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.28
Rot. Bonds4

About 8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol

8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol (PubChem CID 59125908) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol.

Molecular Properties

Compound Name8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol
PubChem CID59125908
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol
SMILESCCCCC1C(C)CCC2c3cc(OC)c(O)cc3CCC21
InChIInChI=1S/C20H30O2/c1-4-5-6-15-13(2)7-9-17-16(15)10-8-14-11-19(21)20(22-3)12-18(14)17/h11-13,15-17,21H,4-10H2,1-3H3
InChIKeyZIFFKNWROHKIHU-UHFFFAOYSA-N
XLogP5.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol with MolForge

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Related Compounds

(14R,15S)-8-methoxytetracyclo[12.3.1.02,11.05,10]octadeca-5,7,9-triene-7,15-diol
CID 163624357
(8S,9S,14S)-2-methoxy-17-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 24788683
(7R)-7-butyl-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 143278538
(13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 24761046
(1R)-1-amino-6-methoxy-2,3-dihydro-1H-inden-5-ol
CID 130688462
(7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol
CID 142142938
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
CID 169423931
CID 169423931
4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 58115430
(8R,9S,13S,14S,17R)-2-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70017600
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 58791089
(1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one
CID 150061489

Frequently Asked Questions

What is the IUPAC name of 8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol?
The IUPAC name of 8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol (CID 59125908) is 8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol.
What is the SMILES notation for 8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol?
The canonical SMILES for 8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol is CCCCC1C(C)CCC2c3cc(OC)c(O)cc3CCC21.
What is the InChIKey of 8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol?
The InChIKey is ZIFFKNWROHKIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-4-5-6-15-13(2)7-9-17-16(15)10-8-14-11-19(21)20(22-3)12-18(14)17/h11-13,15-17,21H,4-10H2,1-3H3.
What are the key properties of 8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol?
8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol has a molecular weight of 302.46 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol is sourced from PubChem (CID 59125908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).