2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid

C15H28O9P2 — CID 11146174

IUPAC2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid
SMILESCC1CCC(C(C)C(=O)O)C(OP(=O)(O)OP(=O)(O)O)C2C(C)CCC12
InChIInChI=1S/C15H28O9P2/c1-8-4-7-12(10(3)15(16)17)14(13-9(2)5-6-11(8)13)23-26(21,22)24-25(18,19)20/h8-14H,4-7H2,1-3H3,(H,16,17)(H,21,22)(H2,18,19,20)
InChIKeyKTFAIQUOQKAHQY-UHFFFAOYSA-N
MW414.33 g/mol
LogP3.01
Rot. Bonds6

About 2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid

2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid (PubChem CID 11146174) has the molecular formula C15H28O9P2 and a molecular weight of 414.33 g/mol. Its IUPAC name is 2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid
PubChem CID11146174
Molecular FormulaC15H28O9P2
Molecular Weight414.33 g/mol
Exact Mass414.12
IUPAC Name2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid
SMILESCC1CCC(C(C)C(=O)O)C(OP(=O)(O)OP(=O)(O)O)C2C(C)CCC12
InChIInChI=1S/C15H28O9P2/c1-8-4-7-12(10(3)15(16)17)14(13-9(2)5-6-11(8)13)23-26(21,22)24-25(18,19)20/h8-14H,4-7H2,1-3H3,(H,16,17)(H,21,22)(H2,18,19,20)
InChIKeyKTFAIQUOQKAHQY-UHFFFAOYSA-N
XLogP3.01
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid?
The IUPAC name of 2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid (CID 11146174) is 2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid.
What is the SMILES notation for 2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid?
The canonical SMILES for 2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid is CC1CCC(C(C)C(=O)O)C(OP(=O)(O)OP(=O)(O)O)C2C(C)CCC12.
What is the InChIKey of 2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid?
The InChIKey is KTFAIQUOQKAHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O9P2/c1-8-4-7-12(10(3)15(16)17)14(13-9(2)5-6-11(8)13)23-26(21,22)24-25(18,19)20/h8-14H,4-7H2,1-3H3,(H,16,17)(H,21,22)(H2,18,19,20).
What are the key properties of 2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid?
2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid has a molecular weight of 414.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[hydroxy(phosphonooxy)phosphoryl]oxy-3,8-dimethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-yl]propanoic acid is sourced from PubChem (CID 11146174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).