(1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one

C20H32O2 — CID 10380343

IUPAC(1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one
SMILESCC1=CC(=O)[C@]2(C)CC[C@H](C(C)CC(=O)CC(C)C)[C@H]2CC1
InChIInChI=1S/C20H32O2/c1-13(2)10-16(21)12-15(4)17-8-9-20(5)18(17)7-6-14(3)11-19(20)22/h11,13,15,17-18H,6-10,12H2,1-5H3/t15?,17-,18-,20-/m1/s1
InChIKeyIOISPXYTXYWHAV-YEDOYLKBSA-N
MW304.47 g/mol
LogP4.97
Rot. Bonds5

About (1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one

(1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one (PubChem CID 10380343) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one.

Molecular Properties

Compound Name(1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one
PubChem CID10380343
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one
SMILESCC1=CC(=O)[C@]2(C)CC[C@H](C(C)CC(=O)CC(C)C)[C@H]2CC1
InChIInChI=1S/C20H32O2/c1-13(2)10-16(21)12-15(4)17-8-9-20(5)18(17)7-6-14(3)11-19(20)22/h11,13,15,17-18H,6-10,12H2,1-5H3/t15?,17-,18-,20-/m1/s1
InChIKeyIOISPXYTXYWHAV-YEDOYLKBSA-N
XLogP4.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one with MolForge

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Related Compounds

2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione
CID 163159842
(1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one
CID 162817009
(4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 102135968
4,4,10,13,14-pentamethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163023217
(4aS,6R,8aR)-4a-hydroperoxy-4,8a-dimethyl-6-(6-methyl-4-oxoheptan-2-yl)-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 10314975
methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 162971045
(2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one
CID 163022078
(4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 6428325
(1S,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 11990360
(3S,5S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 71615072
2,6-dimethylheptan-4-one;1,4-xylene
CID 70503285
3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one
CID 85100807

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one?
The IUPAC name of (1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one (CID 10380343) is (1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one.
What is the SMILES notation for (1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one?
The canonical SMILES for (1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one is CC1=CC(=O)[C@]2(C)CC[C@H](C(C)CC(=O)CC(C)C)[C@H]2CC1.
What is the InChIKey of (1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one?
The InChIKey is IOISPXYTXYWHAV-YEDOYLKBSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)10-16(21)12-15(4)17-8-9-20(5)18(17)7-6-14(3)11-19(20)22/h11,13,15,17-18H,6-10,12H2,1-5H3/t15?,17-,18-,20-/m1/s1.
What are the key properties of (1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one?
(1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one has a molecular weight of 304.47 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one is sourced from PubChem (CID 10380343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).