(1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one

C28H52O7Si — CID 135025771

IUPAC(1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one
SMILESCC[Si](CC)(CC)O[C@]1(C)CC[C@H]2O[C@@H]1C[C@H]1CC(=O)O[C@H]1[C@H](OCOC)[C@@H](C)CCC[C@]2(C)OC
InChIInChI=1S/C28H52O7Si/c1-9-36(10-2,11-3)35-28(6)16-14-22-27(5,31-8)15-12-13-20(4)25(32-19-30-7)26-21(17-23(28)33-22)18-24(29)34-26/h20-23,25-26H,9-19H2,1-8H3/t20-,21-,22+,23+,25+,26+,27-,28+/m0/s1
InChIKeyCSNGYQJYNPGMCS-NCTFSDQXSA-N
MW528.80 g/mol
LogP5.85
Rot. Bonds9

About (1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one

(1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one (PubChem CID 135025771) has the molecular formula C28H52O7Si and a molecular weight of 528.80 g/mol. Its IUPAC name is (1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one.

Molecular Properties

Compound Name(1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one
PubChem CID135025771
Molecular FormulaC28H52O7Si
Molecular Weight528.80 g/mol
Exact Mass528.35
IUPAC Name(1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one
SMILESCC[Si](CC)(CC)O[C@]1(C)CC[C@H]2O[C@@H]1C[C@H]1CC(=O)O[C@H]1[C@H](OCOC)[C@@H](C)CCC[C@]2(C)OC
InChIInChI=1S/C28H52O7Si/c1-9-36(10-2,11-3)35-28(6)16-14-22-27(5,31-8)15-12-13-20(4)25(32-19-30-7)26-21(17-23(28)33-22)18-24(29)34-26/h20-23,25-26H,9-19H2,1-8H3/t20-,21-,22+,23+,25+,26+,27-,28+/m0/s1
InChIKeyCSNGYQJYNPGMCS-NCTFSDQXSA-N
XLogP5.85
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.80
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one?
The IUPAC name of (1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one (CID 135025771) is (1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one.
What is the SMILES notation for (1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one?
The canonical SMILES for (1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one is CC[Si](CC)(CC)O[C@]1(C)CC[C@H]2O[C@@H]1C[C@H]1CC(=O)O[C@H]1[C@H](OCOC)[C@@H](C)CCC[C@]2(C)OC.
What is the InChIKey of (1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one?
The InChIKey is CSNGYQJYNPGMCS-NCTFSDQXSA-N. The full InChI is InChI=1S/C28H52O7Si/c1-9-36(10-2,11-3)35-28(6)16-14-22-27(5,31-8)15-12-13-20(4)25(32-19-30-7)26-21(17-23(28)33-22)18-24(29)34-26/h20-23,25-26H,9-19H2,1-8H3/t20-,21-,22+,23+,25+,26+,27-,28+/m0/s1.
What are the key properties of (1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one?
(1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one has a molecular weight of 528.80 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one is sourced from PubChem (CID 135025771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).