[(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

C27H34O9 — CID 102394236

IUPAC[(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
SMILESCOc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(COC(C)=O)=CO[C@@H](OC(=O)CC(C)C)[C@@H]3[C@H]2C)ccc1O
InChIInChI=1S/C27H34O9/c1-15(2)10-25(31)36-27-26-16(3)22(12-20(26)19(14-34-27)13-33-17(4)28)35-24(30)9-7-18-6-8-21(29)23(11-18)32-5/h6-9,11,14-16,20,22,26-27,29H,10,12-13H2,1-5H3/b9-7+/t16-,20+,22-,26+,27-/m0/s1
InChIKeyHPVYPEBDUCIIHE-QRADTBFGSA-N
MW502.56 g/mol
LogP3.99
Rot. Bonds9

About [(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

[(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 (PubChem CID 102394236) has the molecular formula C27H34O9 and a molecular weight of 502.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102394236
Molecular FormulaC27H34O9
Molecular Weight502.56 g/mol
Exact Mass502.22
IUPAC Name[(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
SMILESCOc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(COC(C)=O)=CO[C@@H](OC(=O)CC(C)C)[C@@H]3[C@H]2C)ccc1O
InChIInChI=1S/C27H34O9/c1-15(2)10-25(31)36-27-26-16(3)22(12-20(26)19(14-34-27)13-33-17(4)28)35-24(30)9-7-18-6-8-21(29)23(11-18)32-5/h6-9,11,14-16,20,22,26-27,29H,10,12-13H2,1-5H3/b9-7+/t16-,20+,22-,26+,27-/m0/s1
InChIKeyHPVYPEBDUCIIHE-QRADTBFGSA-N
XLogP3.99
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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,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
[(1S,4aS,6S,7R,7aR)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
CID 38357620
[(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,4aR,6S,7S,7aR)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 162926829
ethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
CID 162973012
(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 164575623
(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
CID 75368787
[(1R,4R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 123908502
methyl (1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
CID 22297569
3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid
CID 88545845
CID 132548194
CID 132548194

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(COC(C)=O)=CO[C@@H](OC(=O)CC(C)C)[C@@H]3[C@H]2C)ccc1O.
What is the InChIKey of [(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?
The InChIKey is HPVYPEBDUCIIHE-QRADTBFGSA-N. The full InChI is InChI=1S/C27H34O9/c1-15(2)10-25(31)36-27-26-16(3)22(12-20(26)19(14-34-27)13-33-17(4)28)35-24(30)9-7-18-6-8-21(29)23(11-18)32-5/h6-9,11,14-16,20,22,26-27,29H,10,12-13H2,1-5H3/b9-7+/t16-,20+,22-,26+,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 502.56 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102394236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).