[(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate

C20H20O5 — CID 102318773

IUPAC[(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate
SMILESO=C(O[C@@H]1C=C(COCc2ccccc2)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C20H20O5/c21-18-16(13-24-12-14-7-3-1-4-8-14)11-17(19(18)22)25-20(23)15-9-5-2-6-10-15/h1-11,17-19,21-22H,12-13H2/t17-,18+,19-/m1/s1
InChIKeyHGRLEQQFTHJMPS-CEXWTWQISA-N
MW340.38 g/mol
LogP2.09
Rot. Bonds6

About [(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate

[(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate (PubChem CID 102318773) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is [(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate
PubChem CID102318773
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name[(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate
SMILESO=C(O[C@@H]1C=C(COCc2ccccc2)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C20H20O5/c21-18-16(13-24-12-14-7-3-1-4-8-14)11-17(19(18)22)25-20(23)15-9-5-2-6-10-15/h1-11,17-19,21-22H,12-13H2/t17-,18+,19-/m1/s1
InChIKeyHGRLEQQFTHJMPS-CEXWTWQISA-N
XLogP2.09
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.09
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

[(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate
CID 51693964
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
benzyl benzoate
CID 2345
[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 177482281
acetic acid;phenylmethoxymethylbenzene
CID 175214238
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
[(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate
CID 91043976
[(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate
CID 71818348
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate
CID 118336468
[(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate
CID 102584787

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate?
The IUPAC name of [(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate (CID 102318773) is [(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate.
What is the SMILES notation for [(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate?
The canonical SMILES for [(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate is O=C(O[C@@H]1C=C(COCc2ccccc2)[C@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate?
The InChIKey is HGRLEQQFTHJMPS-CEXWTWQISA-N. The full InChI is InChI=1S/C20H20O5/c21-18-16(13-24-12-14-7-3-1-4-8-14)11-17(19(18)22)25-20(23)15-9-5-2-6-10-15/h1-11,17-19,21-22H,12-13H2/t17-,18+,19-/m1/s1.
What are the key properties of [(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate?
[(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate has a molecular weight of 340.38 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate is sourced from PubChem (CID 102318773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).