(1R,2R,6S)-1-[(1E,5E)-hepta-1,5-dien-3-ynyl]-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol

C14H18O3 — CID 171346030

IUPAC(1R,2R,6S)-1-[(1E,5E)-hepta-1,5-dien-3-ynyl]-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol
SMILESC/C=C/C#C/C=C/[C@@]1(O)[C@H](CO)CC=C[C@H]1O
InChIInChI=1S/C14H18O3/c1-2-3-4-5-6-10-14(17)12(11-15)8-7-9-13(14)16/h2-3,6-7,9-10,12-13,15-17H,8,11H2,1H3/b3-2+,10-6+/t12-,13+,14+/m0/s1
InChIKeyJTPMXDWLQMHSLX-VAFRZQRYSA-N
MW234.30 g/mol
LogP0.78
Rot. Bonds2

About (1R,2R,6S)-1-[(1E,5E)-hepta-1,5-dien-3-ynyl]-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol

(1R,2R,6S)-1-[(1E,5E)-hepta-1,5-dien-3-ynyl]-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol (PubChem CID 171346030) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (1R,2R,6S)-1-[(1E,5E)-hepta-1,5-dien-3-ynyl]-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2R,6S)-1-[(1E,5E)-hepta-1,5-dien-3-ynyl]-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol
PubChem CID171346030
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(1R,2R,6S)-1-[(1E,5E)-hepta-1,5-dien-3-ynyl]-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol
SMILESC/C=C/C#C/C=C/[C@@]1(O)[C@H](CO)CC=C[C@H]1O
InChIInChI=1S/C14H18O3/c1-2-3-4-5-6-10-14(17)12(11-15)8-7-9-13(14)16/h2-3,6-7,9-10,12-13,15-17H,8,11H2,1H3/b3-2+,10-6+/t12-,13+,14+/m0/s1
InChIKeyJTPMXDWLQMHSLX-VAFRZQRYSA-N
XLogP0.78
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S)-1-[(1E,5E)-hepta-1,5-dien-3-ynyl]-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol?
The IUPAC name of (1R,2R,6S)-1-[(1E,5E)-hepta-1,5-dien-3-ynyl]-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol (CID 171346030) is (1R,2R,6S)-1-[(1E,5E)-hepta-1,5-dien-3-ynyl]-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1R,2R,6S)-1-[(1E,5E)-hepta-1,5-dien-3-ynyl]-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol?
The canonical SMILES for (1R,2R,6S)-1-[(1E,5E)-hepta-1,5-dien-3-ynyl]-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol is C/C=C/C#C/C=C/[C@@]1(O)[C@H](CO)CC=C[C@H]1O.
What is the InChIKey of (1R,2R,6S)-1-[(1E,5E)-hepta-1,5-dien-3-ynyl]-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol?
The InChIKey is JTPMXDWLQMHSLX-VAFRZQRYSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-3-4-5-6-10-14(17)12(11-15)8-7-9-13(14)16/h2-3,6-7,9-10,12-13,15-17H,8,11H2,1H3/b3-2+,10-6+/t12-,13+,14+/m0/s1.
What are the key properties of (1R,2R,6S)-1-[(1E,5E)-hepta-1,5-dien-3-ynyl]-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol?
(1R,2R,6S)-1-[(1E,5E)-hepta-1,5-dien-3-ynyl]-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol has a molecular weight of 234.30 g/mol, XLogP of 0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-1-[(1E,5E)-hepta-1,5-dien-3-ynyl]-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol is sourced from PubChem (CID 171346030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).