[(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate

C25H36O4 — CID 71594139

IUPAC[(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2CC(C)(C)C=C[C@@]3(C)CC[C@@](C)(C(C)C)C23)ccc1O
InChIInChI=1S/C25H36O4/c1-16(2)25(6)13-12-24(5)11-10-23(3,4)15-20(21(24)25)29-22(27)17-8-9-18(26)19(14-17)28-7/h8-11,14,16,20-21,26H,12-13,15H2,1-7H3/t20?,21?,24-,25-/m0/s1
InChIKeyGNEXWQXTAYZNOE-WXESENMXSA-N
MW400.56 g/mol
LogP5.99
Rot. Bonds4

About [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate

[(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate (PubChem CID 71594139) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate
PubChem CID71594139
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2CC(C)(C)C=C[C@@]3(C)CC[C@@](C)(C(C)C)C23)ccc1O
InChIInChI=1S/C25H36O4/c1-16(2)25(6)13-12-24(5)11-10-23(3,4)15-20(21(24)25)29-22(27)17-8-9-18(26)19(14-17)28-7/h8-11,14,16,20-21,26H,12-13,15H2,1-7H3/t20?,21?,24-,25-/m0/s1
InChIKeyGNEXWQXTAYZNOE-WXESENMXSA-N
XLogP5.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

[2-(4-hydroxy-3-methoxybenzoyl)oxycyclohexyl] 4-hydroxy-3-methoxybenzoate
CID 67411034
(3,3-dimethylcyclopentyl) 4-hydroxy-3-methoxybenzoate
CID 70901489
2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 71594694
(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-hydroxy-3-methoxybenzoate
CID 162970171
[(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate
CID 162894972
[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate
CID 67003249
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
[(1R,3Z,7E,9S,10R)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 4-hydroxy-3-methoxybenzoate
CID 21139297
(3R,4S,5R)-3,4,5-tris[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexene-1-carboxylic acid
CID 172869902
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxybenzoate
CID 933171
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
(1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 172869875

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate?
The IUPAC name of [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate (CID 71594139) is [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OC2CC(C)(C)C=C[C@@]3(C)CC[C@@](C)(C(C)C)C23)ccc1O.
What is the InChIKey of [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate?
The InChIKey is GNEXWQXTAYZNOE-WXESENMXSA-N. The full InChI is InChI=1S/C25H36O4/c1-16(2)25(6)13-12-24(5)11-10-23(3,4)15-20(21(24)25)29-22(27)17-8-9-18(26)19(14-17)28-7/h8-11,14,16,20-21,26H,12-13,15H2,1-7H3/t20?,21?,24-,25-/m0/s1.
What are the key properties of [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate?
[(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate has a molecular weight of 400.56 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 71594139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).