2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid

C12H22NO5P — CID 154526708

IUPAC2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid
SMILESO=C(O)C(NC1CCCC2CCCC2C1)P(=O)(O)O
InChIInChI=1S/C12H22NO5P/c14-12(15)11(19(16,17)18)13-10-6-2-4-8-3-1-5-9(8)7-10/h8-11,13H,1-7H2,(H,14,15)(H2,16,17,18)
InChIKeyGRDSTTTVBZYIBR-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.52
Rot. Bonds4

About 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid

2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid (PubChem CID 154526708) has the molecular formula C12H22NO5P and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid.

Molecular Properties

Compound Name2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid
PubChem CID154526708
Molecular FormulaC12H22NO5P
Molecular Weight291.28 g/mol
Exact Mass291.12
IUPAC Name2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid
SMILESO=C(O)C(NC1CCCC2CCCC2C1)P(=O)(O)O
InChIInChI=1S/C12H22NO5P/c14-12(15)11(19(16,17)18)13-10-6-2-4-8-3-1-5-9(8)7-10/h8-11,13H,1-7H2,(H,14,15)(H2,16,17,18)
InChIKeyGRDSTTTVBZYIBR-UHFFFAOYSA-N
XLogP1.52
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid?
The IUPAC name of 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid (CID 154526708) is 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid.
What is the SMILES notation for 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid?
The canonical SMILES for 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid is O=C(O)C(NC1CCCC2CCCC2C1)P(=O)(O)O.
What is the InChIKey of 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid?
The InChIKey is GRDSTTTVBZYIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO5P/c14-12(15)11(19(16,17)18)13-10-6-2-4-8-3-1-5-9(8)7-10/h8-11,13H,1-7H2,(H,14,15)(H2,16,17,18).
What are the key properties of 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid?
2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid has a molecular weight of 291.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid is sourced from PubChem (CID 154526708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).