[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate

C24H30O12 — CID 101407458

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4[C@H](O)[C@@H](O)[C@@](O)(CO3)[C@@H]24)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H30O12/c25-14(7-6-11-4-2-1-3-5-11)32-9-13-18(27)19(28)20(29)23(34-13)36-22-16-12-8-15(35-22)33-10-24(16,31)21(30)17(12)26/h1-7,12-13,15-23,26-31H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18-,19+,20-,21-,22+,23+,24-/m1/s1
InChIKeyQIMNZOQHKVLDAD-OSBIBARKSA-N
MW510.49 g/mol
LogP-2.13
Rot. Bonds6

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 101407458) has the molecular formula C24H30O12 and a molecular weight of 510.49 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID101407458
Molecular FormulaC24H30O12
Molecular Weight510.49 g/mol
Exact Mass510.17
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4[C@H](O)[C@@H](O)[C@@](O)(CO3)[C@@H]24)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H30O12/c25-14(7-6-11-4-2-1-3-5-11)32-9-13-18(27)19(28)20(29)23(34-13)36-22-16-12-8-15(35-22)33-10-24(16,31)21(30)17(12)26/h1-7,12-13,15-23,26-31H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18-,19+,20-,21-,22+,23+,24-/m1/s1
InChIKeyQIMNZOQHKVLDAD-OSBIBARKSA-N
XLogP-2.13
TPSA184.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 5-2.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

[(1R,4R,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate
CID 162943920
[(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 154831931
[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 118729333
2-[(5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14413766
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 162931333
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2R,4R,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 163193952
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 101464922
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 45360089
[3,4,6-trihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 75110999
(1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 56931974
(1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 132587100
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate
CID 163025493

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate (CID 101407458) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4[C@H](O)[C@@H](O)[C@@](O)(CO3)[C@@H]24)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is QIMNZOQHKVLDAD-OSBIBARKSA-N. The full InChI is InChI=1S/C24H30O12/c25-14(7-6-11-4-2-1-3-5-11)32-9-13-18(27)19(28)20(29)23(34-13)36-22-16-12-8-15(35-22)33-10-24(16,31)21(30)17(12)26/h1-7,12-13,15-23,26-31H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18-,19+,20-,21-,22+,23+,24-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 510.49 g/mol, XLogP of -2.13, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,4S,5R,6S,7R,8S,9S)-4,5,6-trihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 101407458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).