(2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol

C25H40O6 — CID 10993825

IUPAC(2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol
SMILESC=C1[C@@H](O)CC[C@@]2(C)[C@H]3OC(C)(C)O[C@@H]3C3=C(C)[C@@H](O)C[C@@H]([C@@H](OCOC)[C@H]12)C3(C)C
InChIInChI=1S/C25H40O6/c1-13-16(26)9-10-25(7)19(13)20(29-12-28-8)15-11-17(27)14(2)18(23(15,3)4)21-22(25)31-24(5,6)30-21/h15-17,19-22,26-27H,1,9-12H2,2-8H3/t15-,16-,17-,19-,20+,21+,22-,25+/m0/s1
InChIKeyUQTDGYJEYKJIQU-KNVWPYHMSA-N
MW436.59 g/mol
LogP3.57
Rot. Bonds3

About (2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol

(2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol (PubChem CID 10993825) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is (2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol.

Molecular Properties

Compound Name(2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol
PubChem CID10993825
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name(2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol
SMILESC=C1[C@@H](O)CC[C@@]2(C)[C@H]3OC(C)(C)O[C@@H]3C3=C(C)[C@@H](O)C[C@@H]([C@@H](OCOC)[C@H]12)C3(C)C
InChIInChI=1S/C25H40O6/c1-13-16(26)9-10-25(7)19(13)20(29-12-28-8)15-11-17(27)14(2)18(23(15,3)4)21-22(25)31-24(5,6)30-21/h15-17,19-22,26-27H,1,9-12H2,2-8H3/t15-,16-,17-,19-,20+,21+,22-,25+/m0/s1
InChIKeyUQTDGYJEYKJIQU-KNVWPYHMSA-N
XLogP3.57
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol?
The IUPAC name of (2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol (CID 10993825) is (2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol.
What is the SMILES notation for (2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol?
The canonical SMILES for (2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol is C=C1[C@@H](O)CC[C@@]2(C)[C@H]3OC(C)(C)O[C@@H]3C3=C(C)[C@@H](O)C[C@@H]([C@@H](OCOC)[C@H]12)C3(C)C.
What is the InChIKey of (2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol?
The InChIKey is UQTDGYJEYKJIQU-KNVWPYHMSA-N. The full InChI is InChI=1S/C25H40O6/c1-13-16(26)9-10-25(7)19(13)20(29-12-28-8)15-11-17(27)14(2)18(23(15,3)4)21-22(25)31-24(5,6)30-21/h15-17,19-22,26-27H,1,9-12H2,2-8H3/t15-,16-,17-,19-,20+,21+,22-,25+/m0/s1.
What are the key properties of (2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol?
(2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol has a molecular weight of 436.59 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R,10S,12R,13R,14R,16S)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene-10,16-diol is sourced from PubChem (CID 10993825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).