(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one

C31H56O6Si — CID 134841388

IUPAC(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-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=C/CC(C)C)CC3CC[C@H](C)[C@@H](C1)O3)O2
InChIInChI=1S/C31H56O6Si/c1-21(2)11-10-12-23-15-24-14-13-22(3)29(35-24)19-25(33-7)16-26-17-28(37-38(8,9)31(4,5)6)18-27(34-26)20-30(32)36-23/h10,12,21-29H,11,13-20H2,1-9H3/b12-10+/t22-,23?,24?,25-,26+,27?,28+,29+/m0/s1
InChIKeyQMTOLMBZMGKTRV-OIBXXSHHSA-N
MW552.87 g/mol
LogP7.21
Rot. Bonds6

About (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one

(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one (PubChem CID 134841388) has the molecular formula C31H56O6Si and a molecular weight of 552.87 g/mol. Its IUPAC name is (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-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-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
PubChem CID134841388
Molecular FormulaC31H56O6Si
Molecular Weight552.87 g/mol
Exact Mass552.38
IUPAC Name(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-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=C/CC(C)C)CC3CC[C@H](C)[C@@H](C1)O3)O2
InChIInChI=1S/C31H56O6Si/c1-21(2)11-10-12-23-15-24-14-13-22(3)29(35-24)19-25(33-7)16-26-17-28(37-38(8,9)31(4,5)6)18-27(34-26)20-30(32)36-23/h10,12,21-29H,11,13-20H2,1-9H3/b12-10+/t22-,23?,24?,25-,26+,27?,28+,29+/m0/s1
InChIKeyQMTOLMBZMGKTRV-OIBXXSHHSA-N
XLogP7.21
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.87
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-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-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one (CID 134841388) is (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-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-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-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-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-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=C/CC(C)C)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-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The InChIKey is QMTOLMBZMGKTRV-OIBXXSHHSA-N. The full InChI is InChI=1S/C31H56O6Si/c1-21(2)11-10-12-23-15-24-14-13-22(3)29(35-24)19-25(33-7)16-26-17-28(37-38(8,9)31(4,5)6)18-27(34-26)20-30(32)36-23/h10,12,21-29H,11,13-20H2,1-9H3/b12-10+/t22-,23?,24?,25-,26+,27?,28+,29+/m0/s1.
What are the key properties of (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one has a molecular weight of 552.87 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one is sourced from PubChem (CID 134841388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).