(6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate

C23H34O5 — CID 162972965

IUPAC(6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CC3(C)CCC(C(C)C)C3(O)CCC2(C)O)cc1
InChIInChI=1S/C23H34O5/c1-15(2)18-10-11-21(3)14-19(22(4,25)12-13-23(18,21)26)28-20(24)16-6-8-17(27-5)9-7-16/h6-9,15,18-19,25-26H,10-14H2,1-5H3
InChIKeyVFAPTYDTAUCZCR-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.96
Rot. Bonds4

About (6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate

(6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate (PubChem CID 162972965) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate.

Molecular Properties

Compound Name(6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate
PubChem CID162972965
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CC3(C)CCC(C(C)C)C3(O)CCC2(C)O)cc1
InChIInChI=1S/C23H34O5/c1-15(2)18-10-11-21(3)14-19(22(4,25)12-13-23(18,21)26)28-20(24)16-6-8-17(27-5)9-7-16/h6-9,15,18-19,25-26H,10-14H2,1-5H3
InChIKeyVFAPTYDTAUCZCR-UHFFFAOYSA-N
XLogP3.96
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate with MolForge

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Related Compounds

[(1R,3aR,5R,6R,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate
CID 7092793
[(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate
CID 14313704
CID 140598437
CID 140598437
[(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
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate
CID 11817452
methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51014786
[(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
CID 11143142
[(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
[(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate
CID 170308238
[(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
2-(4,4-dimethylpiperidin-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 62931770
1-hydroxyethyl 4-methoxybenzoate
CID 67719638

Frequently Asked Questions

What is the IUPAC name of (6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate?
The IUPAC name of (6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate (CID 162972965) is (6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate.
What is the SMILES notation for (6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate?
The canonical SMILES for (6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate is COc1ccc(C(=O)OC2CC3(C)CCC(C(C)C)C3(O)CCC2(C)O)cc1.
What is the InChIKey of (6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate?
The InChIKey is VFAPTYDTAUCZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-15(2)18-10-11-21(3)14-19(22(4,25)12-13-23(18,21)26)28-20(24)16-6-8-17(27-5)9-7-16/h6-9,15,18-19,25-26H,10-14H2,1-5H3.
What are the key properties of (6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate?
(6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate has a molecular weight of 390.52 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate is sourced from PubChem (CID 162972965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).