(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol

C22H28O10 — CID 10072553

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol
SMILESC=CCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H]3OC(c4ccccc4)O[C@@H]3[C@@H]3OC[C@H]2O3)[C@@H]1O
InChIInChI=1S/C22H28O10/c1-2-8-26-17-14(24)12(9-23)28-21(15(17)25)30-16-13-10-27-22(29-13)19-18(16)31-20(32-19)11-6-4-3-5-7-11/h2-7,12-25H,1,8-10H2/t12-,13-,14+,15-,16-,17+,18+,19+,20?,21+,22-/m1/s1
InChIKeyURWIICKTFFSSQX-NLRXYDOASA-N
MW452.46 g/mol
LogP-0.38
Rot. Bonds7

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol (PubChem CID 10072553) has the molecular formula C22H28O10 and a molecular weight of 452.46 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol
PubChem CID10072553
Molecular FormulaC22H28O10
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol
SMILESC=CCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H]3OC(c4ccccc4)O[C@@H]3[C@@H]3OC[C@H]2O3)[C@@H]1O
InChIInChI=1S/C22H28O10/c1-2-8-26-17-14(24)12(9-23)28-21(15(17)25)30-16-13-10-27-22(29-13)19-18(16)31-20(32-19)11-6-4-3-5-7-11/h2-7,12-25H,1,8-10H2/t12-,13-,14+,15-,16-,17+,18+,19+,20?,21+,22-/m1/s1
InChIKeyURWIICKTFFSSQX-NLRXYDOASA-N
XLogP-0.38
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol with MolForge

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[[(1R,2S,4S,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-3-ol
CID 122360912
(3S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol
CID 147292670
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxy-4-prop-2-enoxyoxane-3,5-diol
CID 11449737
(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 93477372
(6S,8S,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 172641706
(2S,5R)-2-[[(6R,8aS)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139026189
(4aS,6S,8R,8aS)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 69087167
5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-(hydroxymethyl)oxane-2,3,4-triol
CID 14522989
(2R,5S)-5-[[(6S,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol
CID 134839377
(1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 139367022
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-ol
CID 11486405
(4aR,6S,7R,8R,8aR)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 14427003

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol (CID 10072553) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol is C=CCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H]3OC(c4ccccc4)O[C@@H]3[C@@H]3OC[C@H]2O3)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol?
The InChIKey is URWIICKTFFSSQX-NLRXYDOASA-N. The full InChI is InChI=1S/C22H28O10/c1-2-8-26-17-14(24)12(9-23)28-21(15(17)25)30-16-13-10-27-22(29-13)19-18(16)31-20(32-19)11-6-4-3-5-7-11/h2-7,12-25H,1,8-10H2/t12-,13-,14+,15-,16-,17+,18+,19+,20?,21+,22-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol has a molecular weight of 452.46 g/mol, XLogP of -0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol is sourced from PubChem (CID 10072553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).