(4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol

C21H26O7 — CID 10905221

IUPAC(4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol
SMILESCCOC(C)O[C@@H]1C=C2C#C[C@]3([C@H]4COC(C)(C)O4)O[C@@H]3C#CC[C@@]2(O)[C@H]1O
InChIInChI=1S/C21H26O7/c1-5-24-13(2)26-15-11-14-8-10-21(17-12-25-19(3,4)27-17)16(28-21)7-6-9-20(14,23)18(15)22/h11,13,15-18,22-23H,5,9,12H2,1-4H3/t13?,15-,16-,17-,18+,20+,21+/m1/s1
InChIKeyFPIRIMZMSLGFSX-MGLUGCIESA-N
MW390.43 g/mol
LogP0.49
Rot. Bonds5

About (4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol

(4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol (PubChem CID 10905221) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is (4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol.

Molecular Properties

Compound Name(4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol
PubChem CID10905221
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name(4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol
SMILESCCOC(C)O[C@@H]1C=C2C#C[C@]3([C@H]4COC(C)(C)O4)O[C@@H]3C#CC[C@@]2(O)[C@H]1O
InChIInChI=1S/C21H26O7/c1-5-24-13(2)26-15-11-14-8-10-21(17-12-25-19(3,4)27-17)16(28-21)7-6-9-20(14,23)18(15)22/h11,13,15-18,22-23H,5,9,12H2,1-4H3/t13?,15-,16-,17-,18+,20+,21+/m1/s1
InChIKeyFPIRIMZMSLGFSX-MGLUGCIESA-N
XLogP0.49
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol with MolForge

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Related Compounds

(1R,2R,6R,12R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadec-9-en-3,7-diyn-2-ol
CID 102172282
(1R,2R,6R,12R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadec-9-en-3,7-diyne-2,6-diol
CID 102172283
(1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol
CID 134833052
(3aR,4S,7R,7aS)-7a-[(Z)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol
CID 130399520
(4S,6R,10S,11S,12R)-11-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-10-ol
CID 10940099
(4S,6R,9R,10R,11S,12R)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(methoxymethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-9-ol
CID 11192767
(1R,3S,7R,12S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyne-7,12-diol
CID 11197431

Frequently Asked Questions

What is the IUPAC name of (4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol?
The IUPAC name of (4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol (CID 10905221) is (4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol.
What is the SMILES notation for (4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol?
The canonical SMILES for (4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol is CCOC(C)O[C@@H]1C=C2C#C[C@]3([C@H]4COC(C)(C)O4)O[C@@H]3C#CC[C@@]2(O)[C@H]1O.
What is the InChIKey of (4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol?
The InChIKey is FPIRIMZMSLGFSX-MGLUGCIESA-N. The full InChI is InChI=1S/C21H26O7/c1-5-24-13(2)26-15-11-14-8-10-21(17-12-25-19(3,4)27-17)16(28-21)7-6-9-20(14,23)18(15)22/h11,13,15-18,22-23H,5,9,12H2,1-4H3/t13?,15-,16-,17-,18+,20+,21+/m1/s1.
What are the key properties of (4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol?
(4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol has a molecular weight of 390.43 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,10S,11S,12R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyne-10,11-diol is sourced from PubChem (CID 10905221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).