(5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

C15H24O3 — CID 46211177

IUPAC(5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
SMILESCC1=C2C[C@H]([C@@](C)(O)CO)CC[C@H](C)[C@@H]2CC1=O
InChIInChI=1S/C15H24O3/c1-9-4-5-11(15(3,18)8-16)6-13-10(2)14(17)7-12(9)13/h9,11-12,16,18H,4-8H2,1-3H3/t9-,11+,12-,15-/m0/s1
InChIKeyNLSBDWZKYCNOBY-LIBKGXAOSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds2

About (5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

(5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (PubChem CID 46211177) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one.

Molecular Properties

Compound Name(5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
PubChem CID46211177
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
SMILESCC1=C2C[C@H]([C@@](C)(O)CO)CC[C@H](C)[C@@H]2CC1=O
InChIInChI=1S/C15H24O3/c1-9-4-5-11(15(3,18)8-16)6-13-10(2)14(17)7-12(9)13/h9,11-12,16,18H,4-8H2,1-3H3/t9-,11+,12-,15-/m0/s1
InChIKeyNLSBDWZKYCNOBY-LIBKGXAOSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulene-5-carboxylic acid
CID 118711726
Hydroxycolorenone
CID 11447720
Torilolone
CID 10444938
(3S,5S,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one
CID 16681442
(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
7alpha(H),10beta-eudesm-4-en-3-one-11,12-diol
CID 57402130
(3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
CID 15786167
(6R,8S,8aS)-6-hydroxy-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 101643015
Trichodone A
CID 139586090
Trichodone B
CID 139587949
Leptoterpene A
CID 139591704
Leptoterpene B
CID 139591705

Frequently Asked Questions

What is the IUPAC name of (5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The IUPAC name of (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) is (5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one.
What is the SMILES notation for (5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The canonical SMILES for (5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one is CC1=C2C[C@H]([C@@](C)(O)CO)CC[C@H](C)[C@@H]2CC1=O.
What is the InChIKey of (5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The InChIKey is NLSBDWZKYCNOBY-LIBKGXAOSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-4-5-11(15(3,18)8-16)6-13-10(2)14(17)7-12(9)13/h9,11-12,16,18H,4-8H2,1-3H3/t9-,11+,12-,15-/m0/s1.
What are the key properties of (5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
(5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one is sourced from PubChem (CID 46211177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).