2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid

C15H20O5 — CID 162994480

IUPAC2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid
SMILESCC1=CC(O)C2=C(C)CC(O)C(=C(C)C(=O)O)C(O)C12
InChIInChI=1S/C15H20O5/c1-6-4-10(17)13(8(3)15(19)20)14(18)12-7(2)5-9(16)11(6)12/h5,9-10,12,14,16-18H,4H2,1-3H3,(H,19,20)
InChIKeyYVJGXGDZGSMGMH-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.77
Rot. Bonds1

About 2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid

2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid (PubChem CID 162994480) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid.

Molecular Properties

Compound Name2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid
PubChem CID162994480
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid
SMILESCC1=CC(O)C2=C(C)CC(O)C(=C(C)C(=O)O)C(O)C12
InChIInChI=1S/C15H20O5/c1-6-4-10(17)13(8(3)15(19)20)14(18)12-7(2)5-9(16)11(6)12/h5,9-10,12,14,16-18H,4H2,1-3H3,(H,19,20)
InChIKeyYVJGXGDZGSMGMH-UHFFFAOYSA-N
XLogP0.77
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.77
H-Bond Donors ≤ 54
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

(2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid
CID 155518332
(E,4S,5S,6R)-4,5,6-trihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid
CID 155555004
asperaculane E
CID 146672908
asperaculane G
CID 146672911
Asperaculane A
CID 139585506
Cladosporacid C
CID 156581612
[(2S)-2-[(1S,2S,3E,7E,10S)-2-hydroxy-4,8-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxycyclodeca-3,7-dien-1-yl]propyl] (Z)-2-methylbut-2-enoate
CID 162883739
[(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate
CID 162998051
(2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-3,3a,4,5,8,8a-hexahydroazulen-1(2H)-ylidene]propanoic acid
CID 146672912
7,9-Dihydroxy-8,10-dimethyltrideca-2,4-dienoic acid
CID 129847664
5,7-Dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid
CID 91537567
(4S,5R,E)-5-hydroxy-2,4,16-trimethylheptadec-2-enoic acid
CID 122198484

Frequently Asked Questions

What is the IUPAC name of 2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid?
The IUPAC name of 2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid (CID 162994480) is 2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid.
What is the SMILES notation for 2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid?
The canonical SMILES for 2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid is CC1=CC(O)C2=C(C)CC(O)C(=C(C)C(=O)O)C(O)C12.
What is the InChIKey of 2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid?
The InChIKey is YVJGXGDZGSMGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-6-4-10(17)13(8(3)15(19)20)14(18)12-7(2)5-9(16)11(6)12/h5,9-10,12,14,16-18H,4H2,1-3H3,(H,19,20).
What are the key properties of 2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid?
2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.77, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,6-trihydroxy-3,8-dimethyl-3a,4,6,7-tetrahydro-1H-azulen-5-ylidene)propanoic acid is sourced from PubChem (CID 162994480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).