[(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate

C25H32O9 — CID 162946825

IUPAC[(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate
SMILESCC[C@H](C)CC(=O)O[C@H]1OC=C(CO)[C@@H]2C[C@@H](OC(=O)C=Cc3ccc(O)cc3)[C@@](O)(CO)[C@H]12
InChIInChI=1S/C25H32O9/c1-3-15(2)10-22(30)34-24-23-19(17(12-26)13-32-24)11-20(25(23,31)14-27)33-21(29)9-6-16-4-7-18(28)8-5-16/h4-9,13,15,19-20,23-24,26-28,31H,3,10-12,14H2,1-2H3/t15-,19-,20+,23-,24+,25-/m0/s1
InChIKeyNWKWZYXSZTVTRL-VMCBTWPISA-N
MW476.52 g/mol
LogP1.89
Rot. Bonds9

About [(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate

[(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate (PubChem CID 162946825) has the molecular formula C25H32O9 and a molecular weight of 476.52 g/mol. Its IUPAC name is [(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate.

Molecular Properties

Compound Name[(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate
PubChem CID162946825
Molecular FormulaC25H32O9
Molecular Weight476.52 g/mol
Exact Mass476.20
IUPAC Name[(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate
SMILESCC[C@H](C)CC(=O)O[C@H]1OC=C(CO)[C@@H]2C[C@@H](OC(=O)C=Cc3ccc(O)cc3)[C@@](O)(CO)[C@H]12
InChIInChI=1S/C25H32O9/c1-3-15(2)10-22(30)34-24-23-19(17(12-26)13-32-24)11-20(25(23,31)14-27)33-21(29)9-6-16-4-7-18(28)8-5-16/h4-9,13,15,19-20,23-24,26-28,31H,3,10-12,14H2,1-2H3/t15-,19-,20+,23-,24+,25-/m0/s1
InChIKeyNWKWZYXSZTVTRL-VMCBTWPISA-N
XLogP1.89
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate with MolForge

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Related Compounds

[(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate
CID 163193415
[(1S,4aS,6S,7R,7aS)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate
CID 154496942
[(1S,4aS,6S,7R,7aS)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 11397071
[(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate
CID 163079196
[(1S,4aS,6S,7R,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 11225016
[(1R,4aR,7R,7aS)-4-[[(2R,3R,4R,5S,6S)-5-acetyloxy-4-hydroxy-6-(hydroxymethyl)-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxymethyl]-7-hydroxy-7-(hydroxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 162807566
[(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate
CID 10628195
[(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 51694031
[(1R,4aS,6R,7S,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 38360934
[(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 12821895
[(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 38349983
[(1S,4aS,6S,7R,7aS)-4-(acetyloxymethyl)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 102394236

Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate?
The IUPAC name of [(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate (CID 162946825) is [(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate.
What is the SMILES notation for [(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate?
The canonical SMILES for [(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate is CC[C@H](C)CC(=O)O[C@H]1OC=C(CO)[C@@H]2C[C@@H](OC(=O)C=Cc3ccc(O)cc3)[C@@](O)(CO)[C@H]12.
What is the InChIKey of [(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate?
The InChIKey is NWKWZYXSZTVTRL-VMCBTWPISA-N. The full InChI is InChI=1S/C25H32O9/c1-3-15(2)10-22(30)34-24-23-19(17(12-26)13-32-24)11-20(25(23,31)14-27)33-21(29)9-6-16-4-7-18(28)8-5-16/h4-9,13,15,19-20,23-24,26-28,31H,3,10-12,14H2,1-2H3/t15-,19-,20+,23-,24+,25-/m0/s1.
What are the key properties of [(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate?
[(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate has a molecular weight of 476.52 g/mol, XLogP of 1.89, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate is sourced from PubChem (CID 162946825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).