(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one

C34H62O6Si — CID 134918823

IUPAC(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-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)C(C)C)C[C@@H](CC(=O)O[C@@H](/C=C/CC(C)C)C[C@@H]3CC[C@H](C)[C@@H](C1)O3)O2
InChIInChI=1S/C34H62O6Si/c1-22(2)12-11-13-27-16-28-15-14-26(9)33(38-28)20-29(36-10)17-30-18-32(19-31(37-30)21-34(35)39-27)40-41(23(3)4,24(5)6)25(7)8/h11,13,22-33H,12,14-21H2,1-10H3/b13-11+/t26-,27-,28-,29-,30-,31-,32+,33+/m0/s1
InChIKeyJGEGVIGLUAFFDK-XANNZDABSA-N
MW594.95 g/mol
LogP8.38
Rot. Bonds9

About (1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one

(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one (PubChem CID 134918823) has the molecular formula C34H62O6Si and a molecular weight of 594.95 g/mol. Its IUPAC name is (1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one.

Molecular Properties

Compound Name(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
PubChem CID134918823
Molecular FormulaC34H62O6Si
Molecular Weight594.95 g/mol
Exact Mass594.43
IUPAC Name(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-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)C(C)C)C[C@@H](CC(=O)O[C@@H](/C=C/CC(C)C)C[C@@H]3CC[C@H](C)[C@@H](C1)O3)O2
InChIInChI=1S/C34H62O6Si/c1-22(2)12-11-13-27-16-28-15-14-26(9)33(38-28)20-29(36-10)17-30-18-32(19-31(37-30)21-34(35)39-27)40-41(23(3)4,24(5)6)25(7)8/h11,13,22-33H,12,14-21H2,1-10H3/b13-11+/t26-,27-,28-,29-,30-,31-,32+,33+/m0/s1
InChIKeyJGEGVIGLUAFFDK-XANNZDABSA-N
XLogP8.38
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.95
LogP ≤ 58.38
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,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The IUPAC name of (1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one (CID 134918823) is (1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one.
What is the SMILES notation for (1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The canonical SMILES for (1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-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)C(C)C)C[C@@H](CC(=O)O[C@@H](/C=C/CC(C)C)C[C@@H]3CC[C@H](C)[C@@H](C1)O3)O2.
What is the InChIKey of (1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The InChIKey is JGEGVIGLUAFFDK-XANNZDABSA-N. The full InChI is InChI=1S/C34H62O6Si/c1-22(2)12-11-13-27-16-28-15-14-26(9)33(38-28)20-29(36-10)17-30-18-32(19-31(37-30)21-34(35)39-27)40-41(23(3)4,24(5)6)25(7)8/h11,13,22-33H,12,14-21H2,1-10H3/b13-11+/t26-,27-,28-,29-,30-,31-,32+,33+/m0/s1.
What are the key properties of (1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one has a molecular weight of 594.95 g/mol, XLogP of 8.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one is sourced from PubChem (CID 134918823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).