1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone

C16H26O2 — CID 25199156

IUPAC1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone
SMILESC=C[C@@]1(O)[C@H](C(C)=O)C[C@H]2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C16H26O2/c1-6-16(18)12(11(2)17)10-13-14(3,4)8-7-9-15(13,16)5/h6,12-13,18H,1,7-10H2,2-5H3/t12-,13-,15-,16+/m0/s1
InChIKeyXBQSMWYIYVZSOU-DARAHFNDSA-N
MW250.38 g/mol
LogP3.35
Rot. Bonds2

About 1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone

1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone (PubChem CID 25199156) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone
PubChem CID25199156
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone
SMILESC=C[C@@]1(O)[C@H](C(C)=O)C[C@H]2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C16H26O2/c1-6-16(18)12(11(2)17)10-13-14(3,4)8-7-9-15(13,16)5/h6,12-13,18H,1,7-10H2,2-5H3/t12-,13-,15-,16+/m0/s1
InChIKeyXBQSMWYIYVZSOU-DARAHFNDSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aR,8aR)-1-ethenyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide
CID 157304602
methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
CID 70446743
3-ethenyl-10b-hydroxy-3,7,7,10a-tetramethyl-2,3a,5,6,6a,8,9,10-octahydro-1H-benzo[e]azulen-4-one
CID 162979749
(4aS,7S,8aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 91746481
1-[(9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]ethanone
CID 59886602
(3R,4aR,6aS,10aS,10bS)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
CID 14219437
(2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one
CID 162871119
(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
CID 11390781
3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol
CID 57019683
2-(2-acetyl-1-methylcyclobutyl)acetaldehyde
CID 130035364
(2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate
CID 537623
[(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate
CID 102118234

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone?
The IUPAC name of 1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone (CID 25199156) is 1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone?
The canonical SMILES for 1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone is C=C[C@@]1(O)[C@H](C(C)=O)C[C@H]2C(C)(C)CCC[C@@]21C.
What is the InChIKey of 1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone?
The InChIKey is XBQSMWYIYVZSOU-DARAHFNDSA-N. The full InChI is InChI=1S/C16H26O2/c1-6-16(18)12(11(2)17)10-13-14(3,4)8-7-9-15(13,16)5/h6,12-13,18H,1,7-10H2,2-5H3/t12-,13-,15-,16+/m0/s1.
What are the key properties of 1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone?
1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone has a molecular weight of 250.38 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone is sourced from PubChem (CID 25199156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).