(3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one

C15H22O2 — CID 97289691

IUPAC(3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
SMILESCC1=CC(=O)C(=C(C)C)C[C@@H]2[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13-,15-/m1/s1
InChIKeyRHBOHEXDGUVIIY-UXIGCNINSA-N
MW234.34 g/mol
LogP3.02
Rot. Bonds

About (3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one

(3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one (PubChem CID 97289691) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one.

Molecular Properties

Compound Name(3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
PubChem CID97289691
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
SMILESCC1=CC(=O)C(=C(C)C)C[C@@H]2[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13-,15-/m1/s1
InChIKeyRHBOHEXDGUVIIY-UXIGCNINSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Npc239531
CID 14632997
3-Hydroxy-3,8-dimethyl-5-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-one
CID 5320710
Procurcumenol
CID 189061
Zedoarondiol
CID 24834047
NCGC00385849-01_C15H22O3_3,8a-Dihydroxy-5-isopropylidene-3,8-dimethyl-2,3,3a,4,5,8a-hexahydro-6(1H)-azulenone
CID 57509470
Isozedoarondiol
CID 14632998
Isoprocurcumenol
CID 14543197
Procurcumadiol
CID 14633012
(3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione
CID 155519462
3,3a-Dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,4,8a-tetrahydroazulen-6-one
CID 14633011
(3S,3aS,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one
CID 14632999
(3R,3aR,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione
CID 11207454

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one?
The IUPAC name of (3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one (CID 97289691) is (3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one.
What is the SMILES notation for (3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one?
The canonical SMILES for (3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one is CC1=CC(=O)C(=C(C)C)C[C@@H]2[C@@H]1CC[C@@]2(C)O.
What is the InChIKey of (3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one?
The InChIKey is RHBOHEXDGUVIIY-UXIGCNINSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13-,15-/m1/s1.
What are the key properties of (3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one?
(3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one has a molecular weight of 234.34 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one is sourced from PubChem (CID 97289691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).