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

C15H24O2 — CID 16681442

IUPAC(3S,5S,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one
SMILESC[C@H]1CC[C@@H](C(C)(C)O)C(=O)C2=C1CC[C@@H]2C
InChIInChI=1S/C15H24O2/c1-9-6-8-12(15(3,4)17)14(16)13-10(2)5-7-11(9)13/h9-10,12,17H,5-8H2,1-4H3/t9-,10-,12+/m0/s1
InChIKeyHZCYLHYZGNIVHG-JBLDHEPKSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds1

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

(3S,5S,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one (PubChem CID 16681442) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3S,5S,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one.

Molecular Properties

Compound Name(3S,5S,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one
PubChem CID16681442
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3S,5S,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one
SMILESC[C@H]1CC[C@@H](C(C)(C)O)C(=O)C2=C1CC[C@@H]2C
InChIInChI=1S/C15H24O2/c1-9-6-8-12(15(3,4)17)14(16)13-10(2)5-7-11(9)13/h9-10,12,17H,5-8H2,1-4H3/t9-,10-,12+/m0/s1
InChIKeyHZCYLHYZGNIVHG-JBLDHEPKSA-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

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Related Compounds

(5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 46211177
(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulene-5-carboxylic acid
CID 118711726
Cyperusol A1
CID 10083471
Hydroxycolorenone
CID 11447720
(3R,5R,8R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4,5,6,7,8-hexahydroazulen-1-one
CID 101700054
Torilolone
CID 10444938
(1R,4S,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 44423036
(5R,8R,8aS)-8a-hydroxy-5-isopropenyl-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one
CID 44566710
(1S,3aR,4S,8aS)-4,8a-dihydroxy-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,5,8-hexahydroazulen-6-one
CID 101888459
(1S,3aS,4S,8aR)-4,8a-dihydroxy-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,5,8-hexahydroazulen-6-one
CID 101888460
Nardoguaianone J
CID 5320011
Nardoguaianone K
CID 5320012

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one?
The IUPAC name of (3S,5S,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one (CID 16681442) is (3S,5S,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one.
What is the SMILES notation for (3S,5S,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one?
The canonical SMILES for (3S,5S,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one is C[C@H]1CC[C@@H](C(C)(C)O)C(=O)C2=C1CC[C@@H]2C.
What is the InChIKey of (3S,5S,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one?
The InChIKey is HZCYLHYZGNIVHG-JBLDHEPKSA-N. The full InChI is InChI=1S/C15H24O2/c1-9-6-8-12(15(3,4)17)14(16)13-10(2)5-7-11(9)13/h9-10,12,17H,5-8H2,1-4H3/t9-,10-,12+/m0/s1.
What are the key properties of (3S,5S,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one?
(3S,5S,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-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 (3S,5S,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one is sourced from PubChem (CID 16681442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).