(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one

C27H50O8Si — CID 134841387

IUPAC(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
SMILESCO[C@H]1C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(CC(=O)OC([C@H](O)CO)CC3CC[C@H](C)[C@@H](C1)O3)O2
InChIInChI=1S/C27H50O8Si/c1-17-8-9-18-13-25(23(29)16-28)34-26(30)15-21-12-22(35-36(6,7)27(2,3)4)11-20(32-21)10-19(31-5)14-24(17)33-18/h17-25,28-29H,8-16H2,1-7H3/t17-,18?,19-,20+,21?,22+,23+,24+,25?/m0/s1
InChIKeyRRUICSSKYDDQKP-ZUYNMZCRSA-N
MW530.78 g/mol
LogP3.96
Rot. Bonds5

About (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one

(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one (PubChem CID 134841387) has the molecular formula C27H50O8Si and a molecular weight of 530.78 g/mol. Its IUPAC name is (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one.

Molecular Properties

Compound Name(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
PubChem CID134841387
Molecular FormulaC27H50O8Si
Molecular Weight530.78 g/mol
Exact Mass530.33
IUPAC Name(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
SMILESCO[C@H]1C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(CC(=O)OC([C@H](O)CO)CC3CC[C@H](C)[C@@H](C1)O3)O2
InChIInChI=1S/C27H50O8Si/c1-17-8-9-18-13-25(23(29)16-28)34-26(30)15-21-12-22(35-36(6,7)27(2,3)4)11-20(32-21)10-19(31-5)14-24(17)33-18/h17-25,28-29H,8-16H2,1-7H3/t17-,18?,19-,20+,21?,22+,23+,24+,25?/m0/s1
InChIKeyRRUICSSKYDDQKP-ZUYNMZCRSA-N
XLogP3.96
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.78
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The IUPAC name of (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one (CID 134841387) is (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one.
What is the SMILES notation for (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The canonical SMILES for (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one is CO[C@H]1C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(CC(=O)OC([C@H](O)CO)CC3CC[C@H](C)[C@@H](C1)O3)O2.
What is the InChIKey of (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The InChIKey is RRUICSSKYDDQKP-ZUYNMZCRSA-N. The full InChI is InChI=1S/C27H50O8Si/c1-17-8-9-18-13-25(23(29)16-28)34-26(30)15-21-12-22(35-36(6,7)27(2,3)4)11-20(32-21)10-19(31-5)14-24(17)33-18/h17-25,28-29H,8-16H2,1-7H3/t17-,18?,19-,20+,21?,22+,23+,24+,25?/m0/s1.
What are the key properties of (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one has a molecular weight of 530.78 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one is sourced from PubChem (CID 134841387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).