(1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol

C10H16O3 — CID 10535488

IUPAC(1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol
SMILESCCC[C@H](O)C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C10H16O3/c1-2-4-8(11)7-5-3-6-9(12)10(7)13/h3,5-6,8-13H,2,4H2,1H3/t8-,9-,10+/m0/s1
InChIKeyVHHSTFHBAMFCPV-LPEHRKFASA-N
MW184.23 g/mol
LogP0.37
Rot. Bonds3

About (1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol

(1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol (PubChem CID 10535488) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol
PubChem CID10535488
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol
SMILESCCC[C@H](O)C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C10H16O3/c1-2-4-8(11)7-5-3-6-9(12)10(7)13/h3,5-6,8-13H,2,4H2,1H3/t8-,9-,10+/m0/s1
InChIKeyVHHSTFHBAMFCPV-LPEHRKFASA-N
XLogP0.37
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol (CID 10535488) is (1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol is CCC[C@H](O)C1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol?
The InChIKey is VHHSTFHBAMFCPV-LPEHRKFASA-N. The full InChI is InChI=1S/C10H16O3/c1-2-4-8(11)7-5-3-6-9(12)10(7)13/h3,5-6,8-13H,2,4H2,1H3/t8-,9-,10+/m0/s1.
What are the key properties of (1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol?
(1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol has a molecular weight of 184.23 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-[(1S)-1-hydroxybutyl]cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 10535488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).