butyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate

C11H18O5 — CID 131667381

IUPACbutyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
SMILESCCCCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C11H18O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5,8-10,12-14H,2-4,6H2,1H3/t8-,9-,10-/m1/s1
InChIKeyICPXYBVKOQHAOL-OPRDCNLKSA-N
MW230.26 g/mol
LogP-0.26
Rot. Bonds4

About butyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate

butyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate (PubChem CID 131667381) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is butyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namebutyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
PubChem CID131667381
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namebutyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
SMILESCCCCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C11H18O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5,8-10,12-14H,2-4,6H2,1H3/t8-,9-,10-/m1/s1
InChIKeyICPXYBVKOQHAOL-OPRDCNLKSA-N
XLogP-0.26
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate?
The IUPAC name of butyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate (CID 131667381) is butyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate.
What is the SMILES notation for butyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate?
The canonical SMILES for butyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate is CCCCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1.
What is the InChIKey of butyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate?
The InChIKey is ICPXYBVKOQHAOL-OPRDCNLKSA-N. The full InChI is InChI=1S/C11H18O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5,8-10,12-14H,2-4,6H2,1H3/t8-,9-,10-/m1/s1.
What are the key properties of butyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate?
butyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate has a molecular weight of 230.26 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 131667381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).