(1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

C26H32O13 — CID 44606238

IUPAC(1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCOc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@H]2C)ccc1O
InChIInChI=1S/C26H32O13/c1-11-16(37-19(29)6-4-12-3-5-15(28)17(7-12)35-2)8-13-14(24(33)34)10-36-25(20(11)13)39-26-23(32)22(31)21(30)18(9-27)38-26/h3-7,10-11,13,16,18,20-23,25-28,30-32H,8-9H2,1-2H3,(H,33,34)/b6-4+/t11-,13-,16+,18-,20-,21-,22+,23-,25+,26+/m1/s1
InChIKeyDVNQRYDJAAFJBQ-GBLWNDTNSA-N
MW552.53 g/mol
LogP-0.26
Rot. Bonds8

About (1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

(1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 44606238) has the molecular formula C26H32O13 and a molecular weight of 552.53 g/mol. Its IUPAC name is (1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID44606238
Molecular FormulaC26H32O13
Molecular Weight552.53 g/mol
Exact Mass552.18
IUPAC Name(1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCOc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@H]2C)ccc1O
InChIInChI=1S/C26H32O13/c1-11-16(37-19(29)6-4-12-3-5-15(28)17(7-12)35-2)8-13-14(24(33)34)10-36-25(20(11)13)39-26-23(32)22(31)21(30)18(9-27)38-26/h3-7,10-11,13,16,18,20-23,25-28,30-32H,8-9H2,1-2H3,(H,33,34)/b6-4+/t11-,13-,16+,18-,20-,21-,22+,23-,25+,26+/m1/s1
InChIKeyDVNQRYDJAAFJBQ-GBLWNDTNSA-N
XLogP-0.26
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 5-0.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of (1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (CID 44606238) is (1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for (1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for (1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@H]2C)ccc1O.
What is the InChIKey of (1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is DVNQRYDJAAFJBQ-GBLWNDTNSA-N. The full InChI is InChI=1S/C26H32O13/c1-11-16(37-19(29)6-4-12-3-5-15(28)17(7-12)35-2)8-13-14(24(33)34)10-36-25(20(11)13)39-26-23(32)22(31)21(30)18(9-27)38-26/h3-7,10-11,13,16,18,20-23,25-28,30-32H,8-9H2,1-2H3,(H,33,34)/b6-4+/t11-,13-,16+,18-,20-,21-,22+,23-,25+,26+/m1/s1.
What are the key properties of (1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
(1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 552.53 g/mol, XLogP of -0.26, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,6S,7S,7aS)-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 44606238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).