(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

C25H34O7 — CID 163037606

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-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CC3(C)OC3CC3(C)C(OC(C)=O)CC(O)(C(C)C)C23)cc1
InChIInChI=1S/C25H34O7/c1-14(2)25(28)13-19(30-15(3)26)23(4)12-20-24(5,32-20)11-18(21(23)25)31-22(27)16-7-9-17(29-6)10-8-16/h7-10,14,18-21,28H,11-13H2,1-6H3
InChIKeySWCJHPGZGVBMFG-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.52
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-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-methoxybenzoate (PubChem CID 163037606) has the molecular formula C25H34O7 and a molecular weight of 446.54 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-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-methoxybenzoate
PubChem CID163037606
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
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-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CC3(C)OC3CC3(C)C(OC(C)=O)CC(O)(C(C)C)C23)cc1
InChIInChI=1S/C25H34O7/c1-14(2)25(28)13-19(30-15(3)26)23(4)12-20-24(5,32-20)11-18(21(23)25)31-22(27)16-7-9-17(29-6)10-8-16/h7-10,14,18-21,28H,11-13H2,1-6H3
InChIKeySWCJHPGZGVBMFG-UHFFFAOYSA-N
XLogP3.52
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-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-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-methoxybenzoate (CID 163037606) 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-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-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-methoxybenzoate is COc1ccc(C(=O)OC2CC3(C)OC3CC3(C)C(OC(C)=O)CC(O)(C(C)C)C23)cc1.
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-methoxybenzoate?
The InChIKey is SWCJHPGZGVBMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O7/c1-14(2)25(28)13-19(30-15(3)26)23(4)12-20-24(5,32-20)11-18(21(23)25)31-22(27)16-7-9-17(29-6)10-8-16/h7-10,14,18-21,28H,11-13H2,1-6H3.
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-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-methoxybenzoate has a molecular weight of 446.54 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxybenzoate is sourced from PubChem (CID 163037606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).