(2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene

C19H30 — CID 101042420

IUPAC(2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene
SMILESC=C[C@@]1(C)CC[C@H]2[C@@H](CC=C3[C@@H]2CCCC3(C)C)C1
InChIInChI=1S/C19H30/c1-5-19(4)12-10-15-14(13-19)8-9-17-16(15)7-6-11-18(17,2)3/h5,9,14-16H,1,6-8,10-13H2,2-4H3/t14-,15-,16+,19-/m0/s1
InChIKeyFDBMTUZXDJYWTG-GGXPGOJBSA-N
MW258.45 g/mol
LogP5.75
Rot. Bonds1

About (2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene

(2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene (PubChem CID 101042420) has the molecular formula C19H30 and a molecular weight of 258.45 g/mol. Its IUPAC name is (2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene.

Molecular Properties

Compound Name(2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene
PubChem CID101042420
Molecular FormulaC19H30
Molecular Weight258.45 g/mol
Exact Mass258.23
IUPAC Name(2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene
SMILESC=C[C@@]1(C)CC[C@H]2[C@@H](CC=C3[C@@H]2CCCC3(C)C)C1
InChIInChI=1S/C19H30/c1-5-19(4)12-10-15-14(13-19)8-9-17-16(15)7-6-11-18(17,2)3/h5,9,14-16H,1,6-8,10-13H2,2-4H3/t14-,15-,16+,19-/m0/s1
InChIKeyFDBMTUZXDJYWTG-GGXPGOJBSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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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
[(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
(7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene
CID 138964732
4,4-dimethyl-2-methylidene-5,6,7,7a-tetrahydro-1H-indene
CID 158405680
4-ethenyl-2,4-dimethylcyclohexan-1-ol
CID 58534503
8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one
CID 14712623
(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
(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
(2S,4aS,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene
CID 102043795
2-[(4aR,5S,7R)-1,1,7-trimethyl-6-oxo-3,4,4a,5,7,8-hexahydro-2H-benzo[7]annulen-5-yl]cyclohexa-2,5-diene-1,4-dione
CID 102413318
[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate
CID 58330092
[(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

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene?
The IUPAC name of (2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene (CID 101042420) is (2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene.
What is the SMILES notation for (2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene?
The canonical SMILES for (2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene is C=C[C@@]1(C)CC[C@H]2[C@@H](CC=C3[C@@H]2CCCC3(C)C)C1.
What is the InChIKey of (2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene?
The InChIKey is FDBMTUZXDJYWTG-GGXPGOJBSA-N. The full InChI is InChI=1S/C19H30/c1-5-19(4)12-10-15-14(13-19)8-9-17-16(15)7-6-11-18(17,2)3/h5,9,14-16H,1,6-8,10-13H2,2-4H3/t14-,15-,16+,19-/m0/s1.
What are the key properties of (2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene?
(2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene has a molecular weight of 258.45 g/mol, XLogP of 5.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene is sourced from PubChem (CID 101042420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).