trans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid

C10H14O7 — CID 166881081

IUPACtrans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid
SMILESC=CC(=O)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C10H14O7/c1-2-7(13)17-8-5(11)3-10(16,9(14)15)4-6(8)12/h2,5-6,8,11-12,16H,1,3-4H2,(H,14,15)/t5-,6-,8?,10?/m1/s1
InChIKeyOPXRSQUEUDOGIK-QAPUMBLKSA-N
MW246.21 g/mol
LogP-1.58
Rot. Bonds3

About trans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid

trans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid (PubChem CID 166881081) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is trans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid
PubChem CID166881081
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Nametrans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid
SMILESC=CC(=O)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C10H14O7/c1-2-7(13)17-8-5(11)3-10(16,9(14)15)4-6(8)12/h2,5-6,8,11-12,16H,1,3-4H2,(H,14,15)/t5-,6-,8?,10?/m1/s1
InChIKeyOPXRSQUEUDOGIK-QAPUMBLKSA-N
XLogP-1.58
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid (CID 166881081) is trans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid is C=CC(=O)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O.
What is the InChIKey of trans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid?
The InChIKey is OPXRSQUEUDOGIK-QAPUMBLKSA-N. The full InChI is InChI=1S/C10H14O7/c1-2-7(13)17-8-5(11)3-10(16,9(14)15)4-6(8)12/h2,5-6,8,11-12,16H,1,3-4H2,(H,14,15)/t5-,6-,8?,10?/m1/s1.
What are the key properties of trans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid?
trans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid has a molecular weight of 246.21 g/mol, XLogP of -1.58, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 166881081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).