(3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene

C20H32 — CID 140875681

IUPAC(3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene
SMILESC=C(C)[C@@H]1CC[C@]2(C)C1CC[C@]1(C)CC=C(C)CCC12
InChIInChI=1S/C20H32/c1-14(2)16-9-13-20(5)17(16)10-12-19(4)11-8-15(3)6-7-18(19)20/h8,16-18H,1,6-7,9-13H2,2-5H3/t16-,17?,18?,19-,20+/m0/s1
InChIKeyFENGPFCAXVOXCJ-AABGDIPYSA-N
MW272.48 g/mol
LogP6.14
Rot. Bonds1

About (3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene

(3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene (PubChem CID 140875681) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene.

Molecular Properties

Compound Name(3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene
PubChem CID140875681
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene
SMILESC=C(C)[C@@H]1CC[C@]2(C)C1CC[C@]1(C)CC=C(C)CCC12
InChIInChI=1S/C20H32/c1-14(2)16-9-13-20(5)17(16)10-12-19(4)11-8-15(3)6-7-18(19)20/h8,16-18H,1,6-7,9-13H2,2-5H3/t16-,17?,18?,19-,20+/m0/s1
InChIKeyFENGPFCAXVOXCJ-AABGDIPYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene with MolForge

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Related Compounds

(1R,3Z,7E,11R,12R,15S,16R)-1,8,12-trimethyl-15-prop-1-en-2-yltricyclo[9.7.0.012,16]octadeca-3,7-diene-4-carbaldehyde
CID 102515251
(1S,4S,6S,9E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene
CID 10541394
(1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one
CID 177418332
(3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one
CID 125181476
1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone
CID 11805884
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 51040053
(1S,3S,5S,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 23247436
[(1S,3aR,5E,9E,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-10-yl]methyl acetate
CID 70675881
[(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol
CID 162976577
(1R,3aR,4E,6R,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene
CID 51040259
(1S,4R,4aS,8aR)-1,6-dimethyl-4-prop-1-en-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163063171
5a,9,10a-trimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9a,10-decahydro-1H-benzo[f]azulene-6,9-diol
CID 74051238

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene?
The IUPAC name of (3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene (CID 140875681) is (3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene.
What is the SMILES notation for (3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene?
The canonical SMILES for (3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene is C=C(C)[C@@H]1CC[C@]2(C)C1CC[C@]1(C)CC=C(C)CCC12.
What is the InChIKey of (3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene?
The InChIKey is FENGPFCAXVOXCJ-AABGDIPYSA-N. The full InChI is InChI=1S/C20H32/c1-14(2)16-9-13-20(5)17(16)10-12-19(4)11-8-15(3)6-7-18(19)20/h8,16-18H,1,6-7,9-13H2,2-5H3/t16-,17?,18?,19-,20+/m0/s1.
What are the key properties of (3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene?
(3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene has a molecular weight of 272.48 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene is sourced from PubChem (CID 140875681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).