(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 7-methoxy-1,3-benzodioxole-5-carboxylate

C24H30O7 — CID 75059623

IUPAC(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 7-methoxy-1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(C(=O)OC2CC(C)=CC(=O)C3(C)CCC(O)(C(C)C)C23)cc2c1OCO2
InChIInChI=1S/C24H30O7/c1-13(2)24(27)7-6-23(4)19(25)9-14(3)8-18(21(23)24)31-22(26)15-10-16(28-5)20-17(11-15)29-12-30-20/h9-11,13,18,21,27H,6-8,12H2,1-5H3
InChIKeyBQSUMYVUBGLGRJ-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.67
Rot. Bonds4

About (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 7-methoxy-1,3-benzodioxole-5-carboxylate

(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 7-methoxy-1,3-benzodioxole-5-carboxylate (PubChem CID 75059623) has the molecular formula C24H30O7 and a molecular weight of 430.50 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) 7-methoxy-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 7-methoxy-1,3-benzodioxole-5-carboxylate
PubChem CID75059623
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 7-methoxy-1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(C(=O)OC2CC(C)=CC(=O)C3(C)CCC(O)(C(C)C)C23)cc2c1OCO2
InChIInChI=1S/C24H30O7/c1-13(2)24(27)7-6-23(4)19(25)9-14(3)8-18(21(23)24)31-22(26)15-10-16(28-5)20-17(11-15)29-12-30-20/h9-11,13,18,21,27H,6-8,12H2,1-5H3
InChIKeyBQSUMYVUBGLGRJ-UHFFFAOYSA-N
XLogP3.67
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.67
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) 7-methoxy-1,3-benzodioxole-5-carboxylate?
The IUPAC name of (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 7-methoxy-1,3-benzodioxole-5-carboxylate (CID 75059623) is (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 7-methoxy-1,3-benzodioxole-5-carboxylate.
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) 7-methoxy-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 7-methoxy-1,3-benzodioxole-5-carboxylate is COc1cc(C(=O)OC2CC(C)=CC(=O)C3(C)CCC(O)(C(C)C)C23)cc2c1OCO2.
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) 7-methoxy-1,3-benzodioxole-5-carboxylate?
The InChIKey is BQSUMYVUBGLGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O7/c1-13(2)24(27)7-6-23(4)19(25)9-14(3)8-18(21(23)24)31-22(26)15-10-16(28-5)20-17(11-15)29-12-30-20/h9-11,13,18,21,27H,6-8,12H2,1-5H3.
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) 7-methoxy-1,3-benzodioxole-5-carboxylate?
(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 7-methoxy-1,3-benzodioxole-5-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 3.67, 4 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) 7-methoxy-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 75059623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).