(8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one

C15H22O — CID 11264442

IUPAC(8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one
SMILESCC1=C2C=C(C(C)C)CC[C@H](C)[C@@H]2CC1=O
InChIInChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)14(13)7-12/h7,9-10,13H,5-6,8H2,1-4H3/t10-,13-/m0/s1
InChIKeySWCMXVDXYDTWIO-GWCFXTLKSA-N
MW218.34 g/mol
LogP3.90
Rot. Bonds1

About (8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one

(8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one (PubChem CID 11264442) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one.

Molecular Properties

Compound Name(8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one
PubChem CID11264442
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one
SMILESCC1=C2C=C(C(C)C)CC[C@H](C)[C@@H]2CC1=O
InChIInChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)14(13)7-12/h7,9-10,13H,5-6,8H2,1-4H3/t10-,13-/m0/s1
InChIKeySWCMXVDXYDTWIO-GWCFXTLKSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one with MolForge

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Related Compounds

(8S,8aR)-3,8-dimethyl-4-propan-2-ylidene-6,7,8,8a-tetrahydro-1H-azulene-2,5-dione
CID 162871957
(1S,6R)-6-methyl-3-propan-2-ylcyclohex-2-en-1-ol
CID 21116256
(5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one
CID 163108945
6-methyl-4-propan-2-yl-2,3-dihydropyridine
CID 123604478
(1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one
CID 122210688
(1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one
CID 12967769
(4S,4aS)-4-methyl-1-propan-2-yl-7-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
CID 156582661
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,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 11160719
(3aR,4R)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6-tetrahydro-2H-azulen-4-ol
CID 15433333
(1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol
CID 24778006
4-fluoro-1-propan-2-ylcyclohexene
CID 69179605

Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one?
The IUPAC name of (8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one (CID 11264442) is (8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one.
What is the SMILES notation for (8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one?
The canonical SMILES for (8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one is CC1=C2C=C(C(C)C)CC[C@H](C)[C@@H]2CC1=O.
What is the InChIKey of (8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one?
The InChIKey is SWCMXVDXYDTWIO-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)14(13)7-12/h7,9-10,13H,5-6,8H2,1-4H3/t10-,13-/m0/s1.
What are the key properties of (8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one?
(8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one has a molecular weight of 218.34 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one is sourced from PubChem (CID 11264442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).