[(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate

C15H18O5 — CID 10945763

IUPAC[(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](O)[C@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C15H18O5/c1-10(16)20-13-8-7-12(17)14(18)15(13)19-9-11-5-3-2-4-6-11/h2-8,12-15,17-18H,9H2,1H3/t12-,13-,14+,15+/m1/s1
InChIKeyJCNVPALSSDXMGJ-KBXIAJHMSA-N
MW278.30 g/mol
LogP0.80
Rot. Bonds4

About [(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate

[(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate (PubChem CID 10945763) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is [(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate
PubChem CID10945763
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name[(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](O)[C@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C15H18O5/c1-10(16)20-13-8-7-12(17)14(18)15(13)19-9-11-5-3-2-4-6-11/h2-8,12-15,17-18H,9H2,1H3/t12-,13-,14+,15+/m1/s1
InChIKeyJCNVPALSSDXMGJ-KBXIAJHMSA-N
XLogP0.80
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate
CID 102125512
[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate
CID 11492648
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583
(4-phenylmethoxycyclopent-2-en-1-yl) acetate
CID 22754072
[(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate
CID 15527452
[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate
CID 10952364
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate (CID 10945763) is [(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@@H](O)[C@H](O)[C@H]1OCc1ccccc1.
What is the InChIKey of [(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate?
The InChIKey is JCNVPALSSDXMGJ-KBXIAJHMSA-N. The full InChI is InChI=1S/C15H18O5/c1-10(16)20-13-8-7-12(17)14(18)15(13)19-9-11-5-3-2-4-6-11/h2-8,12-15,17-18H,9H2,1H3/t12-,13-,14+,15+/m1/s1.
What are the key properties of [(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate?
[(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate has a molecular weight of 278.30 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 10945763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).