(1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid

C24H28O10 — CID 57395335

IUPAC(1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid
SMILESO=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@@H]1C[C@H]2OC=C1c1ccccc1
InChIInChI=1S/C24H28O10/c25-8-17-19(26)20(27)21(28)24(33-17)34-23-18-13(15(10-32-23)22(29)30)6-12-7-16(18)31-9-14(12)11-4-2-1-3-5-11/h1-5,9-10,12-13,16-21,23-28H,6-8H2,(H,29,30)/t12-,13-,16-,17-,18+,19-,20+,21-,23+,24+/m1/s1
InChIKeySCTDPJFVWAWKPB-JBKQMOEBSA-N
MW476.48 g/mol
LogP0.21
Rot. Bonds5

About (1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid

(1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid (PubChem CID 57395335) has the molecular formula C24H28O10 and a molecular weight of 476.48 g/mol. Its IUPAC name is (1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid
PubChem CID57395335
Molecular FormulaC24H28O10
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Name(1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid
SMILESO=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@@H]1C[C@H]2OC=C1c1ccccc1
InChIInChI=1S/C24H28O10/c25-8-17-19(26)20(27)21(28)24(33-17)34-23-18-13(15(10-32-23)22(29)30)6-12-7-16(18)31-9-14(12)11-4-2-1-3-5-11/h1-5,9-10,12-13,16-21,23-28H,6-8H2,(H,29,30)/t12-,13-,16-,17-,18+,19-,20+,21-,23+,24+/m1/s1
InChIKeySCTDPJFVWAWKPB-JBKQMOEBSA-N
XLogP0.21
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid with MolForge

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Related Compounds

(1S,4aS,6S,7R,7aR)-6-hydroxy-7-methyl-1-[(3S,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 163193095
(1S,4aS,7R,7aR)-7-methyl-1-[(2R,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 129416153
(1S,7S)-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 100929403
(1R,4aS,5R,7S,7aR)-5-hydroxy-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 163094817
1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 56776284
(1S,4aR,8R,8aS)-1-methyl-3-oxo-8-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 95225021
(1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 162945222
(1R,4aR,5S,6R,7S,7aS)-6-benzoyloxy-5-hydroxy-7-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 163059444
(3S,4S,4aS)-4-[(2S)-oxiran-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
CID 14543431
methyl (1S,4aS,6R,7R,7aS)-6-hydroxy-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-carboxylate
CID 71676045
methyl (1S,4aS,6R,7S,7aR)-6-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 124916903
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 154040752

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid?
The IUPAC name of (1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid (CID 57395335) is (1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid?
The canonical SMILES for (1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid is O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@@H]1C[C@H]2OC=C1c1ccccc1.
What is the InChIKey of (1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid?
The InChIKey is SCTDPJFVWAWKPB-JBKQMOEBSA-N. The full InChI is InChI=1S/C24H28O10/c25-8-17-19(26)20(27)21(28)24(33-17)34-23-18-13(15(10-32-23)22(29)30)6-12-7-16(18)31-9-14(12)11-4-2-1-3-5-11/h1-5,9-10,12-13,16-21,23-28H,6-8H2,(H,29,30)/t12-,13-,16-,17-,18+,19-,20+,21-,23+,24+/m1/s1.
What are the key properties of (1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid?
(1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid has a molecular weight of 476.48 g/mol, XLogP of 0.21, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid is sourced from PubChem (CID 57395335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).