7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol

C20H32O — CID 123721170

IUPAC7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol
SMILESC=C(CC)C1(C)CCC2C(CC=C3CC(O)CCC32C)C1
InChIInChI=1S/C20H32O/c1-5-14(2)19(3)10-9-18-15(13-19)6-7-16-12-17(21)8-11-20(16,18)4/h7,15,17-18,21H,2,5-6,8-13H2,1,3-4H3
InChIKeyMHZCHYYBUVBYDG-UHFFFAOYSA-N
MW288.48 g/mol
LogP5.26
Rot. Bonds2

About 7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol

7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol (PubChem CID 123721170) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is 7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol.

Molecular Properties

Compound Name7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol
PubChem CID123721170
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol
SMILESC=C(CC)C1(C)CCC2C(CC=C3CC(O)CCC32C)C1
InChIInChI=1S/C20H32O/c1-5-14(2)19(3)10-9-18-15(13-19)6-7-16-12-17(21)8-11-20(16,18)4/h7,15,17-18,21H,2,5-6,8-13H2,1,3-4H3
InChIKeyMHZCHYYBUVBYDG-UHFFFAOYSA-N
XLogP5.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,8R,9S,10R,13R,14S,17S)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867964
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(3R,8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 95560712
(3S,8S,9S,10R,13S,14S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 154271815
10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23297673
(3R,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7088395
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;propanoic acid
CID 175066347
(3R,8R,9S,10R,13S,14S,17R)-17-(ethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99575733
(17R)-10,13-dimethyl-17-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 2748224
(3S,8R,9S,10R,13S,14S,17R)-17-(ethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99575731

Frequently Asked Questions

What is the IUPAC name of 7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol?
The IUPAC name of 7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol (CID 123721170) is 7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol.
What is the SMILES notation for 7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol?
The canonical SMILES for 7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol is C=C(CC)C1(C)CCC2C(CC=C3CC(O)CCC32C)C1.
What is the InChIKey of 7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol?
The InChIKey is MHZCHYYBUVBYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O/c1-5-14(2)19(3)10-9-18-15(13-19)6-7-16-12-17(21)8-11-20(16,18)4/h7,15,17-18,21H,2,5-6,8-13H2,1,3-4H3.
What are the key properties of 7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol?
7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol has a molecular weight of 288.48 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-1-en-2-yl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-ol is sourced from PubChem (CID 123721170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).