[(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate

C27H34O8 — CID 162830870

IUPAC[(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
SMILESCOc1cc(CC[C@H]2C[C@@H](OC(C)=O)C[C@@H](c3cc(O)c(O)c(OC4CCCC4)c3)O2)ccc1O
InChIInChI=1S/C27H34O8/c1-16(28)33-21-14-20(9-7-17-8-10-22(29)25(11-17)32-2)35-24(15-21)18-12-23(30)27(31)26(13-18)34-19-5-3-4-6-19/h8,10-13,19-21,24,29-31H,3-7,9,14-15H2,1-2H3/t20-,21+,24-/m0/s1
InChIKeyKDRVFDQLTPBYHV-IMSXRSKXSA-N
MW486.56 g/mol
LogP4.92
Rot. Bonds8

About [(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate

[(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate (PubChem CID 162830870) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is [(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
PubChem CID162830870
Molecular FormulaC27H34O8
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name[(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
SMILESCOc1cc(CC[C@H]2C[C@@H](OC(C)=O)C[C@@H](c3cc(O)c(O)c(OC4CCCC4)c3)O2)ccc1O
InChIInChI=1S/C27H34O8/c1-16(28)33-21-14-20(9-7-17-8-10-22(29)25(11-17)32-2)35-24(15-21)18-12-23(30)27(31)26(13-18)34-19-5-3-4-6-19/h8,10-13,19-21,24,29-31H,3-7,9,14-15H2,1-2H3/t20-,21+,24-/m0/s1
InChIKeyKDRVFDQLTPBYHV-IMSXRSKXSA-N
XLogP4.92
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate?
The IUPAC name of [(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate (CID 162830870) is [(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate.
What is the SMILES notation for [(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate?
The canonical SMILES for [(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate is COc1cc(CC[C@H]2C[C@@H](OC(C)=O)C[C@@H](c3cc(O)c(O)c(OC4CCCC4)c3)O2)ccc1O.
What is the InChIKey of [(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate?
The InChIKey is KDRVFDQLTPBYHV-IMSXRSKXSA-N. The full InChI is InChI=1S/C27H34O8/c1-16(28)33-21-14-20(9-7-17-8-10-22(29)25(11-17)32-2)35-24(15-21)18-12-23(30)27(31)26(13-18)34-19-5-3-4-6-19/h8,10-13,19-21,24,29-31H,3-7,9,14-15H2,1-2H3/t20-,21+,24-/m0/s1.
What are the key properties of [(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate?
[(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate has a molecular weight of 486.56 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate is sourced from PubChem (CID 162830870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).