(1R,2R,6R,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C13H16O2 — CID 11344734

IUPAC(1R,2R,6R,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCC(C)(O)C1=C[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H16O2/c1-13(2,15)10-6-9-7-3-4-8(5-7)11(9)12(10)14/h3-4,6-9,11,15H,5H2,1-2H3/t7-,8+,9+,11-/m1/s1
InChIKeyODFBWTMWLRKKAO-UYAYMFIHSA-N
MW204.27 g/mol
LogP1.70
Rot. Bonds1

About (1R,2R,6R,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1R,2R,6R,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 11344734) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (1R,2R,6R,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1R,2R,6R,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID11344734
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(1R,2R,6R,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCC(C)(O)C1=C[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H16O2/c1-13(2,15)10-6-9-7-3-4-8(5-7)11(9)12(10)14/h3-4,6-9,11,15H,5H2,1-2H3/t7-,8+,9+,11-/m1/s1
InChIKeyODFBWTMWLRKKAO-UYAYMFIHSA-N
XLogP1.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.70
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

rel-(3aR,4S,6aS,7R,9aR,10aS)-10a-Hydroxy-7-isopropyl-1,4,9a-trimethyl-4,5,6,6a,7,8,9,9a,10,10a-decahydro-3aH-dicyclopenta[a,d]cycloocten-3-one
CID 52951743
rel-(1R,4S,6aS,7R,9aR)-1-Hydroxy-7-isopropyl-1,4,9a-trimethyl-1,4,5,6,6a,7,8,9,9a,10-decahydro-2H-dicyclopenta[a,d]cycloocten-3-one
CID 52951744
3-Hydroxybisabola-1,10-dien-9-one
CID 14633004
Anadensin
CID 14707350
3-Hydroxy-1,10-bisaboladien-9-one
CID 14633003
rac-(1R,4S,5S)-8-(hydroxymethyl)-4-isopropyl-1-methyl-spiro[4.5]dec-7-en-9-one
CID 176514990
15-Hydroxyacorenone
CID 15347428
(3S,3aE,6S,9S,9aR)-3-hydroxy-3,6,9-trimethyl-2,6,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
CID 15475314
(1R,2S,6S,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one
CID 11356215
3a-hydroxy-2-methyl-3a,3b,4,5,6,7a-hexahydro-1H-cyclopenta[a]pentalen-1-one
CID 25067721
4-(2-Hydroxypropan-2-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one
CID 72814853
1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone
CID 131101263

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1R,2R,6R,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 11344734) is (1R,2R,6R,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1R,2R,6R,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1R,2R,6R,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is CC(C)(O)C1=C[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2R,6R,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is ODFBWTMWLRKKAO-UYAYMFIHSA-N. The full InChI is InChI=1S/C13H16O2/c1-13(2,15)10-6-9-7-3-4-8(5-7)11(9)12(10)14/h3-4,6-9,11,15H,5H2,1-2H3/t7-,8+,9+,11-/m1/s1.
What are the key properties of (1R,2R,6R,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1R,2R,6R,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 204.27 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-4-(2-hydroxypropan-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 11344734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).