(3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one

C45H78O3 — CID 164979688

IUPAC(3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one
SMILESCC(C)[C@@H]1CC[C@H](C)[C@@H]2C(=O)C[C@H](C)[C@@H]2C1.CC(C)[C@@H]1CC[C@H](C)[C@@H]2C(=O)C[C@H](C)[C@H]2C1.CC(C)[C@@H]1CC[C@H](C)[C@H]2C(=O)C[C@H](C)[C@@H]2C1
InChIInChI=1S/3C15H26O/c3*1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h3*9-13,15H,5-8H2,1-4H3/t10-,11-,12+,13+,15-;10-,11-,12+,13-,15+;10-,11-,12+,13-,15-/m000/s1
InChIKeyFHLXPEGHXCTEGN-YSFRRMCYSA-N
MW667.12 g/mol
LogP11.76
Rot. Bonds3

About (3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one

(3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one (PubChem CID 164979688) has the molecular formula C45H78O3 and a molecular weight of 667.12 g/mol. Its IUPAC name is (3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one.

Molecular Properties

Compound Name(3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one
PubChem CID164979688
Molecular FormulaC45H78O3
Molecular Weight667.12 g/mol
Exact Mass666.60
IUPAC Name(3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one
SMILESCC(C)[C@@H]1CC[C@H](C)[C@@H]2C(=O)C[C@H](C)[C@@H]2C1.CC(C)[C@@H]1CC[C@H](C)[C@@H]2C(=O)C[C@H](C)[C@H]2C1.CC(C)[C@@H]1CC[C@H](C)[C@H]2C(=O)C[C@H](C)[C@@H]2C1
InChIInChI=1S/3C15H26O/c3*1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h3*9-13,15H,5-8H2,1-4H3/t10-,11-,12+,13+,15-;10-,11-,12+,13-,15+;10-,11-,12+,13-,15-/m000/s1
InChIKeyFHLXPEGHXCTEGN-YSFRRMCYSA-N
XLogP11.76
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.12
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one with MolForge

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Related Compounds

(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one
CID 164974634
1,3-dimethyl-5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 153382401
cis-(1S,5R)-2-methyl-5-propan-2-ylcyclohexan-1-ol
CID 168820123
2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one
CID 79416622
1-methyl-4-propan-2-yl-2-propylcyclohexane
CID 91031299
2-methyl-3-(2-oxocyclopentyl)-5-propan-2-ylcyclohexan-1-one
CID 10944446
[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate
CID 59674887
[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate
CID 87491817
[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] hydrogen carbonate
CID 91473780
4,9-di(propan-2-yl)tricyclo[5.3.0.02,6]decane
CID 156686010
3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile
CID 3085760
(E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile
CID 6450422

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one?
The IUPAC name of (3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one (CID 164979688) is (3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one.
What is the SMILES notation for (3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one?
The canonical SMILES for (3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one is CC(C)[C@@H]1CC[C@H](C)[C@@H]2C(=O)C[C@H](C)[C@@H]2C1.CC(C)[C@@H]1CC[C@H](C)[C@@H]2C(=O)C[C@H](C)[C@H]2C1.CC(C)[C@@H]1CC[C@H](C)[C@H]2C(=O)C[C@H](C)[C@@H]2C1.
What is the InChIKey of (3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one?
The InChIKey is FHLXPEGHXCTEGN-YSFRRMCYSA-N. The full InChI is InChI=1S/3C15H26O/c3*1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h3*9-13,15H,5-8H2,1-4H3/t10-,11-,12+,13+,15-;10-,11-,12+,13-,15+;10-,11-,12+,13-,15-/m000/s1.
What are the key properties of (3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one?
(3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one has a molecular weight of 667.12 g/mol, XLogP of 11.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one is sourced from PubChem (CID 164979688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).