(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 3,4,5-trimethoxybenzoate

C25H34O7 — CID 74038986

IUPAC(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC2CC(C)=CC(=O)C3(C)CCC(O)(C(C)C)C23)cc(OC)c1OC
InChIInChI=1S/C25H34O7/c1-14(2)25(28)9-8-24(4)20(26)11-15(3)10-19(22(24)25)32-23(27)16-12-17(29-5)21(31-7)18(13-16)30-6/h11-14,19,22,28H,8-10H2,1-7H3
InChIKeyNWRLYINQCJFPSZ-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.96
Rot. Bonds6

About (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 3,4,5-trimethoxybenzoate

(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 3,4,5-trimethoxybenzoate (PubChem CID 74038986) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 3,4,5-trimethoxybenzoate
PubChem CID74038986
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC2CC(C)=CC(=O)C3(C)CCC(O)(C(C)C)C23)cc(OC)c1OC
InChIInChI=1S/C25H34O7/c1-14(2)25(28)9-8-24(4)20(26)11-15(3)10-19(22(24)25)32-23(27)16-12-17(29-5)21(31-7)18(13-16)30-6/h11-14,19,22,28H,8-10H2,1-7H3
InChIKeyNWRLYINQCJFPSZ-UHFFFAOYSA-N
XLogP3.96
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 3,4,5-trimethoxybenzoate (CID 74038986) is (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OC2CC(C)=CC(=O)C3(C)CCC(O)(C(C)C)C23)cc(OC)c1OC.
What is the InChIKey of (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 3,4,5-trimethoxybenzoate?
The InChIKey is NWRLYINQCJFPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O7/c1-14(2)25(28)9-8-24(4)20(26)11-15(3)10-19(22(24)25)32-23(27)16-12-17(29-5)21(31-7)18(13-16)30-6/h11-14,19,22,28H,8-10H2,1-7H3.
What are the key properties of (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 3,4,5-trimethoxybenzoate?
(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 3,4,5-trimethoxybenzoate has a molecular weight of 446.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 74038986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).