CID 131873477

C6H12CaO8 — CID 131873477

IUPAC—
SMILESO=C(O)[C@@H](O)CO.O=C(O)[C@@H](O)CO.[Ca]
InChIInChI=1S/2C3H6O4.Ca/c2*4-1-2(5)3(6)7;/h2*2,4-5H,1H2,(H,6,7);/t2*2-;/m00./s1
InChIKeyDNEGHPPNEUNDJZ-CEOVSRFSSA-N
MW252.23 g/mol
LogP-3.53
Rot. Bonds4

About CID 131873477

CID 131873477 (PubChem CID 131873477) has the molecular formula C6H12CaO8 and a molecular weight of 252.23 g/mol.

Molecular Properties

Compound NameCID 131873477
PubChem CID131873477
Molecular FormulaC6H12CaO8
Molecular Weight252.23 g/mol
Exact Mass252.02
IUPAC Name—
SMILESO=C(O)[C@@H](O)CO.O=C(O)[C@@H](O)CO.[Ca]
InChIInChI=1S/2C3H6O4.Ca/c2*4-1-2(5)3(6)7;/h2*2,4-5H,1H2,(H,6,7);/t2*2-;/m00./s1
InChIKeyDNEGHPPNEUNDJZ-CEOVSRFSSA-N
XLogP-3.53
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.23
LogP ≤ 5-3.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

CID 156591905
CID 156591905
2,3-dihydroxypropanoic acid
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tetrakis(2,3-dihydroxypropanoic acid);silane
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alumane;2,3-dihydroxypropanoic acid
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CID 158303129
CID 158303129
2,3-dihydroxypropanoic acid;2-hydroxyacetic acid
CID 135323776
2,3-dihydroxypropanoic acid;2-oxopropanoic acid
CID 138543895
(Z)-but-2-enedioic acid;bis(2,3-dihydroxypropanoic acid)
CID 162142261
2,3-dihydroxypropanoic acid;3-hydroxypropanoic acid
CID 87631313
(2S)-2,3-dihydroxypropanoic acid;2,2,2-trifluoroacetic acid
CID 89157010
2,2-dihydroxypropanoic acid;(2R)-2,3-dihydroxypropanoic acid
CID 159861269
butanoic acid;2,3-dihydroxypropanoic acid
CID 161118248

Frequently Asked Questions

What is the IUPAC name of CID 131873477?
The IUPAC name of CID 131873477 (CID 131873477) is not available.
What is the SMILES notation for CID 131873477?
The canonical SMILES for CID 131873477 is O=C(O)[C@@H](O)CO.O=C(O)[C@@H](O)CO.[Ca].
What is the InChIKey of CID 131873477?
The InChIKey is DNEGHPPNEUNDJZ-CEOVSRFSSA-N. The full InChI is InChI=1S/2C3H6O4.Ca/c2*4-1-2(5)3(6)7;/h2*2,4-5H,1H2,(H,6,7);/t2*2-;/m00./s1.
What are the key properties of CID 131873477?
CID 131873477 has a molecular weight of 252.23 g/mol, XLogP of -3.53, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131873477 is sourced from PubChem (CID 131873477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).