[(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate

C20H32O4 — CID 14527073

IUPAC[(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate
SMILESCC1=CC(=O)[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)CC(C)C)C1
InChIInChI=1S/C20H32O4/c1-12(2)9-17(22)24-15-10-14(5)11-16(21)19(6)7-8-20(23,13(3)4)18(15)19/h11-13,15,18,23H,7-10H2,1-6H3/t15-,18+,19+,20+/m0/s1
InChIKeyGAXAXYHMNNUEMY-YGWPLHOASA-N
MW336.47 g/mol
LogP3.67
Rot. Bonds4

About [(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate

[(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate (PubChem CID 14527073) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate
PubChem CID14527073
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate
SMILESCC1=CC(=O)[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)CC(C)C)C1
InChIInChI=1S/C20H32O4/c1-12(2)9-17(22)24-15-10-14(5)11-16(21)19(6)7-8-20(23,13(3)4)18(15)19/h11-13,15,18,23H,7-10H2,1-6H3/t15-,18+,19+,20+/m0/s1
InChIKeyGAXAXYHMNNUEMY-YGWPLHOASA-N
XLogP3.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate?
The IUPAC name of [(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate (CID 14527073) is [(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate?
The canonical SMILES for [(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate is CC1=CC(=O)[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)CC(C)C)C1.
What is the InChIKey of [(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate?
The InChIKey is GAXAXYHMNNUEMY-YGWPLHOASA-N. The full InChI is InChI=1S/C20H32O4/c1-12(2)9-17(22)24-15-10-14(5)11-16(21)19(6)7-8-20(23,13(3)4)18(15)19/h11-13,15,18,23H,7-10H2,1-6H3/t15-,18+,19+,20+/m0/s1.
What are the key properties of [(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate?
[(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate has a molecular weight of 336.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 3-methylbutanoate is sourced from PubChem (CID 14527073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).