5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione

C22H30O10 — CID 162972720

IUPAC5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
SMILESCOC1OC(OC)C(O)(C2CC3(C)C(CCC4(C)C3C3C=CC4(O)C(=O)O3)C(=O)O2)C1O
InChIInChI=1S/C22H30O10/c1-19-9-12(22(27)14(23)16(28-3)32-18(22)29-4)31-15(24)10(19)5-7-20(2)13(19)11-6-8-21(20,26)17(25)30-11/h6,8,10-14,16,18,23,26-27H,5,7,9H2,1-4H3
InChIKeyVEJSKYWCJMGHFY-UHFFFAOYSA-N
MW454.47 g/mol
LogP-0.37
Rot. Bonds3

About 5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione

5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione (PubChem CID 162972720) has the molecular formula C22H30O10 and a molecular weight of 454.47 g/mol. Its IUPAC name is 5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione.

Molecular Properties

Compound Name5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
PubChem CID162972720
Molecular FormulaC22H30O10
Molecular Weight454.47 g/mol
Exact Mass454.18
IUPAC Name5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
SMILESCOC1OC(OC)C(O)(C2CC3(C)C(CCC4(C)C3C3C=CC4(O)C(=O)O3)C(=O)O2)C1O
InChIInChI=1S/C22H30O10/c1-19-9-12(22(27)14(23)16(28-3)32-18(22)29-4)31-15(24)10(19)5-7-20(2)13(19)11-6-8-21(20,26)17(25)30-11/h6,8,10-14,16,18,23,26-27H,5,7,9H2,1-4H3
InChIKeyVEJSKYWCJMGHFY-UHFFFAOYSA-N
XLogP-0.37
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione with MolForge

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Related Compounds

(3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
CID 10406089
(2S,4aS,6aS,7R,8S,10aR,10bR)-2-(furan-3-yl)-7,8-dihydroxy-6a,7,10b-trimethyl-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-4-one
CID 163036741
(1R,2S,3S,5R,11R,12R)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione
CID 44589004
(1R,2S,3S,5R,8S,11R,12R,13S,15S)-5-(furan-3-yl)-3,11-dimethyl-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione
CID 163075373
(2R,4aS,6aS,7S,8R,10aR,10bR)-2-(furan-3-yl)-7,8-dihydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,8,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylic acid
CID 155809478
(6aR,10S,10bR)-7-acetyl-2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-4-one
CID 143111717
(1S,4R,7R,9R,10R,11S)-7-(furan-3-yl)-11-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
CID 162984806
methyl (2R,4aR,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 56951687
methyl (2S,4aS,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 11395172
(1S,2S,5S)-2-hydroxy-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one
CID 11499329
methyl (2S,4aS,6aR,7R,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 143111706
methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 14635592

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione?
The IUPAC name of 5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione (CID 162972720) is 5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione.
What is the SMILES notation for 5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione?
The canonical SMILES for 5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione is COC1OC(OC)C(O)(C2CC3(C)C(CCC4(C)C3C3C=CC4(O)C(=O)O3)C(=O)O2)C1O.
What is the InChIKey of 5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione?
The InChIKey is VEJSKYWCJMGHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O10/c1-19-9-12(22(27)14(23)16(28-3)32-18(22)29-4)31-15(24)10(19)5-7-20(2)13(19)11-6-8-21(20,26)17(25)30-11/h6,8,10-14,16,18,23,26-27H,5,7,9H2,1-4H3.
What are the key properties of 5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione?
5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione has a molecular weight of 454.47 g/mol, XLogP of -0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione is sourced from PubChem (CID 162972720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).