3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane

C39H68O9 — CID 91370304

IUPAC3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane
SMILESCC.CC.COC(OC(C)CCCC(O)CCCC(C)O)C1CC2CC1C1C3CC(C(C4C(=O)OC(=O)C4C)C3CC(C)(C)C(=O)O)C21
InChIInChI=1S/C35H56O9.2C2H6/c1-17(36)9-7-11-21(37)12-8-10-18(2)43-33(42-6)24-14-20-13-22(24)29-23-15-25(28(20)29)30(26(23)16-35(4,5)34(40)41)27-19(3)31(38)44-32(27)39;2*1-2/h17-30,33,36-37H,7-16H2,1-6H3,(H,40,41);2*1-2H3
InChIKeyXQCPOPITPQKPJF-UHFFFAOYSA-N
MW680.96 g/mol
LogP7.11
Rot. Bonds16

About 3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane

3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane (PubChem CID 91370304) has the molecular formula C39H68O9 and a molecular weight of 680.96 g/mol. Its IUPAC name is 3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane.

Molecular Properties

Compound Name3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane
PubChem CID91370304
Molecular FormulaC39H68O9
Molecular Weight680.96 g/mol
Exact Mass680.49
IUPAC Name3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane
SMILESCC.CC.COC(OC(C)CCCC(O)CCCC(C)O)C1CC2CC1C1C3CC(C(C4C(=O)OC(=O)C4C)C3CC(C)(C)C(=O)O)C21
InChIInChI=1S/C35H56O9.2C2H6/c1-17(36)9-7-11-21(37)12-8-10-18(2)43-33(42-6)24-14-20-13-22(24)29-23-15-25(28(20)29)30(26(23)16-35(4,5)34(40)41)27-19(3)31(38)44-32(27)39;2*1-2/h17-30,33,36-37H,7-16H2,1-6H3,(H,40,41);2*1-2H3
InChIKeyXQCPOPITPQKPJF-UHFFFAOYSA-N
XLogP7.11
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.96
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane?
The IUPAC name of 3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane (CID 91370304) is 3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane.
What is the SMILES notation for 3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane?
The canonical SMILES for 3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane is CC.CC.COC(OC(C)CCCC(O)CCCC(C)O)C1CC2CC1C1C3CC(C(C4C(=O)OC(=O)C4C)C3CC(C)(C)C(=O)O)C21.
What is the InChIKey of 3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane?
The InChIKey is XQCPOPITPQKPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O9.2C2H6/c1-17(36)9-7-11-21(37)12-8-10-18(2)43-33(42-6)24-14-20-13-22(24)29-23-15-25(28(20)29)30(26(23)16-35(4,5)34(40)41)27-19(3)31(38)44-32(27)39;2*1-2/h17-30,33,36-37H,7-16H2,1-6H3,(H,40,41);2*1-2H3.
What are the key properties of 3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane?
3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane has a molecular weight of 680.96 g/mol, XLogP of 7.11, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[6,10-dihydroxyundecan-2-yloxy(methoxy)methyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2,2-dimethylpropanoic acid;ethane is sourced from PubChem (CID 91370304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).