(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

C25H34O8 — CID 162970171

IUPAC(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
SMILESCOc1cc(C(=O)OC2CC3(C)OC3CC3(C)C(OC(C)=O)CC(O)(C(C)C)C23)ccc1O
InChIInChI=1S/C25H34O8/c1-13(2)25(29)12-19(31-14(3)26)23(4)11-20-24(5,33-20)10-18(21(23)25)32-22(28)15-7-8-16(27)17(9-15)30-6/h7-9,13,18-21,27,29H,10-12H2,1-6H3
InChIKeyQECPVEDYFWYCOV-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.22
Rot. Bonds5

About (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

(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 (PubChem CID 162970171) has the molecular formula C25H34O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162970171
Molecular FormulaC25H34O8
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Name(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
SMILESCOc1cc(C(=O)OC2CC3(C)OC3CC3(C)C(OC(C)=O)CC(O)(C(C)C)C23)ccc1O
InChIInChI=1S/C25H34O8/c1-13(2)25(29)12-19(31-14(3)26)23(4)11-20-24(5,33-20)10-18(21(23)25)32-22(28)15-7-8-16(27)17(9-15)30-6/h7-9,13,18-21,27,29H,10-12H2,1-6H3
InChIKeyQECPVEDYFWYCOV-UHFFFAOYSA-N
XLogP3.22
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C(=O)OC2CC3(C)OC3CC3(C)C(OC(C)=O)CC(O)(C(C)C)C23)ccc1O.
What is the InChIKey of (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?
The InChIKey is QECPVEDYFWYCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O8/c1-13(2)25(29)12-19(31-14(3)26)23(4)11-20-24(5,33-20)10-18(21(23)25)32-22(28)15-7-8-16(27)17(9-15)30-6/h7-9,13,18-21,27,29H,10-12H2,1-6H3.
What are the key properties of (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?
(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 has a molecular weight of 462.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162970171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).