(8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate

C20H30O4 — CID 71434675

IUPAC(8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C=C(C)CCC2(O)C(C(C)C)CC(=O)C12C
InChIInChI=1S/C20H30O4/c1-7-14(5)18(22)24-17-10-13(4)8-9-20(23)15(12(2)3)11-16(21)19(17,20)6/h7,10,12,15,17,23H,8-9,11H2,1-6H3
InChIKeyIVSKJBHOJBAMEK-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.59
Rot. Bonds3

About (8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate

(8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate (PubChem CID 71434675) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate
PubChem CID71434675
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C=C(C)CCC2(O)C(C(C)C)CC(=O)C12C
InChIInChI=1S/C20H30O4/c1-7-14(5)18(22)24-17-10-13(4)8-9-20(23)15(12(2)3)11-16(21)19(17,20)6/h7,10,12,15,17,23H,8-9,11H2,1-6H3
InChIKeyIVSKJBHOJBAMEK-UHFFFAOYSA-N
XLogP3.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Parthenin
CID 442288
Crispanone
CID 131751697
Parthenicin
CID 257275
Blennin D
CID 13995417
Hymenin
CID 10499
Blennin A
CID 14109863
Tricholomalide C
CID 9997897
Lapidine
CID 11872435
Hispitolide C
CID 16215285
Lapidin
CID 6440625
Pseudolaric Acid G
CID 10894737
[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate
CID 16215287

Frequently Asked Questions

What is the IUPAC name of (8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate?
The IUPAC name of (8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate (CID 71434675) is (8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate?
The canonical SMILES for (8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C=C(C)CCC2(O)C(C(C)C)CC(=O)C12C.
What is the InChIKey of (8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate?
The InChIKey is IVSKJBHOJBAMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-7-14(5)18(22)24-17-10-13(4)8-9-20(23)15(12(2)3)11-16(21)19(17,20)6/h7,10,12,15,17,23H,8-9,11H2,1-6H3.
What are the key properties of (8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate?
(8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate has a molecular weight of 334.46 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 71434675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).