[(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol

C20H32O — CID 101449335

IUPAC[(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol
SMILESC=C[C@]1(C)CC[C@@H]2CC=C3[C@H](CC[C@@]3(C)CO)[C@@]2(C)CC1
InChIInChI=1S/C20H32O/c1-5-18(2)10-8-15-6-7-16-17(20(15,4)13-12-18)9-11-19(16,3)14-21/h5,7,15,17,21H,1,6,8-14H2,2-4H3/t15-,17-,18+,19-,20-/m0/s1
InChIKeyLKLLGCCDBJPDEO-UVBQOVKKSA-N
MW288.48 g/mol
LogP5.11
Rot. Bonds2

About [(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol

[(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol (PubChem CID 101449335) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is [(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol.

Molecular Properties

Compound Name[(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol
PubChem CID101449335
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name[(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol
SMILESC=C[C@]1(C)CC[C@@H]2CC=C3[C@H](CC[C@@]3(C)CO)[C@@]2(C)CC1
InChIInChI=1S/C20H32O/c1-5-18(2)10-8-15-6-7-16-17(20(15,4)13-12-18)9-11-19(16,3)14-21/h5,7,15,17,21H,1,6,8-14H2,2-4H3/t15-,17-,18+,19-,20-/m0/s1
InChIKeyLKLLGCCDBJPDEO-UVBQOVKKSA-N
XLogP5.11
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 ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol with MolForge

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Related Compounds

[(1R,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol
CID 172883439
(2R,3R,4aR,4bS,7S,8aS)-7-ethenyl-1,1,4b,7-tetramethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthrene-2,3-diol
CID 177472003
(2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163091375
[(1R,4aS,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 100956191
[3-acetyloxy-5-[(7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl)methoxy]-4-hydroxyoxolan-2-yl]methyl acetate
CID 72984353
(1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 102318640
(1R,2S,4aR,4bS,7S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 14138914
(1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol
CID 162898290
7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid
CID 163112614
[(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol
CID 101288119
(2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene
CID 101042420
(1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol
CID 101320285

Frequently Asked Questions

What is the IUPAC name of [(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol?
The IUPAC name of [(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol (CID 101449335) is [(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol.
What is the SMILES notation for [(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol?
The canonical SMILES for [(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol is C=C[C@]1(C)CC[C@@H]2CC=C3[C@H](CC[C@@]3(C)CO)[C@@]2(C)CC1.
What is the InChIKey of [(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol?
The InChIKey is LKLLGCCDBJPDEO-UVBQOVKKSA-N. The full InChI is InChI=1S/C20H32O/c1-5-18(2)10-8-15-6-7-16-17(20(15,4)13-12-18)9-11-19(16,3)14-21/h5,7,15,17,21H,1,6,8-14H2,2-4H3/t15-,17-,18+,19-,20-/m0/s1.
What are the key properties of [(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol?
[(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol has a molecular weight of 288.48 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol is sourced from PubChem (CID 101449335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).