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

C20H30O4 — CID 3310402

IUPAC(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC(C)=CC(=O)C2(C)CCC(O)(C(C)C)C12
InChIInChI=1S/C20H30O4/c1-7-14(5)18(22)24-15-10-13(4)11-16(21)19(6)8-9-20(23,12(2)3)17(15)19/h7,11-12,15,17,23H,8-10H2,1-6H3
InChIKeyYMWBTMBPEHUMBA-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.59
Rot. Bonds3

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

(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate (PubChem CID 3310402) has the molecular formula C20H30O4 and a molecular weight of 334.46 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) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate
PubChem CID3310402
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC(C)=CC(=O)C2(C)CCC(O)(C(C)C)C12
InChIInChI=1S/C20H30O4/c1-7-14(5)18(22)24-15-10-13(4)11-16(21)19(6)8-9-20(23,12(2)3)17(15)19/h7,11-12,15,17,23H,8-10H2,1-6H3
InChIKeyYMWBTMBPEHUMBA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Crispanone
CID 131751697
(-)-Gaillardin
CID 267247
Blennin A
CID 14109863
Blennin D
CID 13995417
Tricholomalide C
CID 9997897
[(2S,4R,5R,6S,7R)-7-hydroxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] (E)-2-methylbut-2-enoate
CID 10471966
Lapidine
CID 11872435
[(1S,3E,5R,7S,10R,11E,13R,14R)-3,6,6,10,14-pentamethyl-2,9-dioxo-13-tricyclo[10.3.0.05,7]pentadeca-3,11-dienyl] acetate
CID 145967978
Lapidin
CID 6440625
[(1R,3E,5R,7S,10Z,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] hexanoate
CID 10006772
Pseudolaric Acid G
CID 10894737
Cattienoid A
CID 139584302

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) 2-methylbut-2-enoate?
The IUPAC name of (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate (CID 3310402) is (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate.
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) 2-methylbut-2-enoate?
The canonical SMILES for (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1CC(C)=CC(=O)C2(C)CCC(O)(C(C)C)C12.
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) 2-methylbut-2-enoate?
The InChIKey is YMWBTMBPEHUMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-7-14(5)18(22)24-15-10-13(4)11-16(21)19(6)8-9-20(23,12(2)3)17(15)19/h7,11-12,15,17,23H,8-10H2,1-6H3.
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) 2-methylbut-2-enoate?
(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-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 (3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 3310402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).