(8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one

C15H22O2 — CID 163085216

IUPAC(8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one
SMILESCC1=C2C=C([C@H](C)CO)CC[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C15H22O2/c1-9-4-5-12(10(2)8-16)6-14-11(3)15(17)7-13(9)14/h6,9-10,13,16H,4-5,7-8H2,1-3H3/t9-,10+,13+/m0/s1
InChIKeyWBGVSMJTALQZER-OPQQBVKSSA-N
MW234.34 g/mol
LogP2.88
Rot. Bonds2

About (8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one

(8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one (PubChem CID 163085216) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one.

Molecular Properties

Compound Name(8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one
PubChem CID163085216
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one
SMILESCC1=C2C=C([C@H](C)CO)CC[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C15H22O2/c1-9-4-5-12(10(2)8-16)6-14-11(3)15(17)7-13(9)14/h6,9-10,13,16H,4-5,7-8H2,1-3H3/t9-,10+,13+/m0/s1
InChIKeyWBGVSMJTALQZER-OPQQBVKSSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one?
The IUPAC name of (8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one (CID 163085216) is (8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one.
What is the SMILES notation for (8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one?
The canonical SMILES for (8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one is CC1=C2C=C([C@H](C)CO)CC[C@H](C)[C@H]2CC1=O.
What is the InChIKey of (8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one?
The InChIKey is WBGVSMJTALQZER-OPQQBVKSSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-4-5-12(10(2)8-16)6-14-11(3)15(17)7-13(9)14/h6,9-10,13,16H,4-5,7-8H2,1-3H3/t9-,10+,13+/m0/s1.
What are the key properties of (8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one?
(8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one has a molecular weight of 234.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one is sourced from PubChem (CID 163085216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).