(5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

C15H24O2 — CID 11160719

IUPAC(5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
SMILESCC1=C2C[C@H](C(C)(C)O)CC[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C15H24O2/c1-9-5-6-11(15(3,4)17)7-13-10(2)14(16)8-12(9)13/h9,11-12,17H,5-8H2,1-4H3/t9-,11+,12+/m0/s1
InChIKeyYXZJYDYPBCUCJX-MVWJERBFSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds1

About (5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

(5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (PubChem CID 11160719) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one.

Molecular Properties

Compound Name(5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
PubChem CID11160719
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
SMILESCC1=C2C[C@H](C(C)(C)O)CC[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C15H24O2/c1-9-5-6-11(15(3,4)17)7-13-10(2)14(16)8-12(9)13/h9,11-12,17H,5-8H2,1-4H3/t9-,11+,12+/m0/s1
InChIKeyYXZJYDYPBCUCJX-MVWJERBFSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one with MolForge

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Related Compounds

(8aS)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 129317299
2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
CID 25212131
(5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one
CID 163108945
2-[(3R,5S,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
CID 53298565
ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate
CID 25131412
(4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
CID 45256473
(5R,8S,8aS)-5-[3-(1,3-dihydroisoindol-2-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 169409558
methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate
CID 25130756
2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
CID 95790069
[5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylbut-2-enoate
CID 3722539
(1R,3aS,5S,5aS,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
CID 162924921
(3aR,5S,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
CID 11357095

Frequently Asked Questions

What is the IUPAC name of (5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The IUPAC name of (5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (CID 11160719) is (5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one.
What is the SMILES notation for (5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The canonical SMILES for (5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one is CC1=C2C[C@H](C(C)(C)O)CC[C@H](C)[C@H]2CC1=O.
What is the InChIKey of (5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The InChIKey is YXZJYDYPBCUCJX-MVWJERBFSA-N. The full InChI is InChI=1S/C15H24O2/c1-9-5-6-11(15(3,4)17)7-13-10(2)14(16)8-12(9)13/h9,11-12,17H,5-8H2,1-4H3/t9-,11+,12+/m0/s1.
What are the key properties of (5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
(5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one is sourced from PubChem (CID 11160719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).