5-hydroperoxy-3-(1-hydroxyethyl)-1-[2-[5-[2-[(2R)-6-[2-(2-hydroxypropan-2-yloxy)ethyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-7-ol

C29H48O10 — CID 137402102

IUPAC5-hydroperoxy-3-(1-hydroxyethyl)-1-[2-[5-[2-[(2R)-6-[2-(2-hydroxypropan-2-yloxy)ethyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-7-ol
SMILESC=C1CC(CCC23CC(O)C(O2)C(OO)CC(C(C)O)O3)OC1CC[C@H]1CCC(=C)C(CCOC(C)(C)O)O1
InChIInChI=1S/C29H48O10/c1-17-6-7-20(35-24(17)11-13-34-28(4,5)32)8-9-23-18(2)14-21(36-23)10-12-29-16-22(31)27(38-29)26(39-33)15-25(37-29)19(3)30/h19-27,30-33H,1-2,6-16H2,3-5H3/t19?,20-,21?,22?,23?,24?,25?,26?,27?,29?/m1/s1
InChIKeyUIYXXXCWNVGSER-GZMIPQGCSA-N
MW556.69 g/mol
LogP3.37
Rot. Bonds12

About 5-hydroperoxy-3-(1-hydroxyethyl)-1-[2-[5-[2-[(2R)-6-[2-(2-hydroxypropan-2-yloxy)ethyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-7-ol

5-hydroperoxy-3-(1-hydroxyethyl)-1-[2-[5-[2-[(2R)-6-[2-(2-hydroxypropan-2-yloxy)ethyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-7-ol (PubChem CID 137402102) has the molecular formula C29H48O10 and a molecular weight of 556.69 g/mol. Its IUPAC name is 5-hydroperoxy-3-(1-hydroxyethyl)-1-[2-[5-[2-[(2R)-6-[2-(2-hydroxypropan-2-yloxy)ethyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-7-ol.

Molecular Properties

Compound Name5-hydroperoxy-3-(1-hydroxyethyl)-1-[2-[5-[2-[(2R)-6-[2-(2-hydroxypropan-2-yloxy)ethyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-7-ol
PubChem CID137402102
Molecular FormulaC29H48O10
Molecular Weight556.69 g/mol
Exact Mass556.32
IUPAC Name5-hydroperoxy-3-(1-hydroxyethyl)-1-[2-[5-[2-[(2R)-6-[2-(2-hydroxypropan-2-yloxy)ethyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-7-ol
SMILESC=C1CC(CCC23CC(O)C(O2)C(OO)CC(C(C)O)O3)OC1CC[C@H]1CCC(=C)C(CCOC(C)(C)O)O1
InChIInChI=1S/C29H48O10/c1-17-6-7-20(35-24(17)11-13-34-28(4,5)32)8-9-23-18(2)14-21(36-23)10-12-29-16-22(31)27(38-29)26(39-33)15-25(37-29)19(3)30/h19-27,30-33H,1-2,6-16H2,3-5H3/t19?,20-,21?,22?,23?,24?,25?,26?,27?,29?/m1/s1
InChIKeyUIYXXXCWNVGSER-GZMIPQGCSA-N
XLogP3.37
TPSA136.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroperoxy-3-(1-hydroxyethyl)-1-[2-[5-[2-[(2R)-6-[2-(2-hydroxypropan-2-yloxy)ethyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-7-ol?
The IUPAC name of 5-hydroperoxy-3-(1-hydroxyethyl)-1-[2-[5-[2-[(2R)-6-[2-(2-hydroxypropan-2-yloxy)ethyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-7-ol (CID 137402102) is 5-hydroperoxy-3-(1-hydroxyethyl)-1-[2-[5-[2-[(2R)-6-[2-(2-hydroxypropan-2-yloxy)ethyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-7-ol.
What is the SMILES notation for 5-hydroperoxy-3-(1-hydroxyethyl)-1-[2-[5-[2-[(2R)-6-[2-(2-hydroxypropan-2-yloxy)ethyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-7-ol?
The canonical SMILES for 5-hydroperoxy-3-(1-hydroxyethyl)-1-[2-[5-[2-[(2R)-6-[2-(2-hydroxypropan-2-yloxy)ethyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-7-ol is C=C1CC(CCC23CC(O)C(O2)C(OO)CC(C(C)O)O3)OC1CC[C@H]1CCC(=C)C(CCOC(C)(C)O)O1.
What is the InChIKey of 5-hydroperoxy-3-(1-hydroxyethyl)-1-[2-[5-[2-[(2R)-6-[2-(2-hydroxypropan-2-yloxy)ethyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-7-ol?
The InChIKey is UIYXXXCWNVGSER-GZMIPQGCSA-N. The full InChI is InChI=1S/C29H48O10/c1-17-6-7-20(35-24(17)11-13-34-28(4,5)32)8-9-23-18(2)14-21(36-23)10-12-29-16-22(31)27(38-29)26(39-33)15-25(37-29)19(3)30/h19-27,30-33H,1-2,6-16H2,3-5H3/t19?,20-,21?,22?,23?,24?,25?,26?,27?,29?/m1/s1.
What are the key properties of 5-hydroperoxy-3-(1-hydroxyethyl)-1-[2-[5-[2-[(2R)-6-[2-(2-hydroxypropan-2-yloxy)ethyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-7-ol?
5-hydroperoxy-3-(1-hydroxyethyl)-1-[2-[5-[2-[(2R)-6-[2-(2-hydroxypropan-2-yloxy)ethyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-7-ol has a molecular weight of 556.69 g/mol, XLogP of 3.37, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroperoxy-3-(1-hydroxyethyl)-1-[2-[5-[2-[(2R)-6-[2-(2-hydroxypropan-2-yloxy)ethyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-7-ol is sourced from PubChem (CID 137402102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).