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

C23H30O5 — CID 14527075

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] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CC(C)=CC(=O)[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1
InChIInChI=1S/C23H30O5/c1-14(2)23(26)11-10-22(4)19(24)13-15(3)12-18(20(22)23)28-21(25)16-6-8-17(27-5)9-7-16/h6-9,13-14,18,20,26H,10-12H2,1-5H3/t18-,20+,22+,23+/m0/s1
InChIKeyJHSUGYXTAJCJKL-CVNLYIMZSA-N
MW386.49 g/mol
LogP3.94
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] 4-methoxybenzoate

[(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-methoxybenzoate (PubChem CID 14527075) has the molecular formula C23H30O5 and a molecular weight of 386.49 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] 4-methoxybenzoate.

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] 4-methoxybenzoate
PubChem CID14527075
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
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] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CC(C)=CC(=O)[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1
InChIInChI=1S/C23H30O5/c1-14(2)23(26)11-10-22(4)19(24)13-15(3)12-18(20(22)23)28-21(25)16-6-8-17(27-5)9-7-16/h6-9,13-14,18,20,26H,10-12H2,1-5H3/t18-,20+,22+,23+/m0/s1
InChIKeyJHSUGYXTAJCJKL-CVNLYIMZSA-N
XLogP3.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 7-methoxy-1,3-benzodioxole-5-carboxylate
CID 75059623
[(3R,3aR,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
CID 7020449
[(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
CID 163195321
[(3R,3aS,4S,6S,7S,8aR)-3,6,7-trihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate
CID 14681668
(3-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) 4-methoxybenzoate
CID 163037606
(1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate
CID 14396665
[(1R,3S,3aS,4S,7S,8aR)-1-acetyloxy-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate
CID 162808319
(3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate
CID 162888285
[(1R,3aR,5S,6S,8S,8aS)-1,6,8-trihydroxy-3a,6-dimethyl-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulen-5-yl] 4-hydroxybenzoate
CID 14830737
[(1S,3R,3aS,4S,8S,8aR)-1-acetyloxy-8-benzoyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
CID 11541108
[(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate
CID 15385947
CID 140598437
CID 140598437

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] 4-methoxybenzoate?
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] 4-methoxybenzoate (CID 14527075) 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] 4-methoxybenzoate.
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] 4-methoxybenzoate?
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] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H]2CC(C)=CC(=O)[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1.
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] 4-methoxybenzoate?
The InChIKey is JHSUGYXTAJCJKL-CVNLYIMZSA-N. The full InChI is InChI=1S/C23H30O5/c1-14(2)23(26)11-10-22(4)19(24)13-15(3)12-18(20(22)23)28-21(25)16-6-8-17(27-5)9-7-16/h6-9,13-14,18,20,26H,10-12H2,1-5H3/t18-,20+,22+,23+/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] 4-methoxybenzoate?
[(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-methoxybenzoate has a molecular weight of 386.49 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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] 4-methoxybenzoate is sourced from PubChem (CID 14527075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).