(3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C35H58O6Si — CID 140520607

IUPAC(3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=CC(C)[Si](OC1CC/C=C/CC(C2COC(C)(C)O2)OC(=O)/C=C/CC2C=CCC(CC(C)C1)O2)(C(C)C)C(C)C
InChIInChI=1S/C35H58O6Si/c1-10-28(7)42(25(2)3,26(4)5)41-31-16-12-11-13-20-32(33-24-37-35(8,9)40-33)39-34(36)21-15-18-29-17-14-19-30(38-29)22-27(6)23-31/h10-11,13-15,17,21,25-33H,1,12,16,18-20,22-24H2,2-9H3/b13-11+,21-15+
InChIKeyRGXOMLWKCJERTG-DTXJCZLISA-N
MW602.93 g/mol
LogP8.59
Rot. Bonds7

About (3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

(3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 140520607) has the molecular formula C35H58O6Si and a molecular weight of 602.93 g/mol. Its IUPAC name is (3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID140520607
Molecular FormulaC35H58O6Si
Molecular Weight602.93 g/mol
Exact Mass602.40
IUPAC Name(3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=CC(C)[Si](OC1CC/C=C/CC(C2COC(C)(C)O2)OC(=O)/C=C/CC2C=CCC(CC(C)C1)O2)(C(C)C)C(C)C
InChIInChI=1S/C35H58O6Si/c1-10-28(7)42(25(2)3,26(4)5)41-31-16-12-11-13-20-32(33-24-37-35(8,9)40-33)39-34(36)21-15-18-29-17-14-19-30(38-29)22-27(6)23-31/h10-11,13-15,17,21,25-33H,1,12,16,18-20,22-24H2,2-9H3/b13-11+,21-15+
InChIKeyRGXOMLWKCJERTG-DTXJCZLISA-N
XLogP8.59
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.93
LogP ≤ 58.59
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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Related Compounds

ethyl (2E,4R,6S,7S,8E,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
CID 11158287
(1R,3S,7S,8R,10S,12S,15Z,18R)-7-[tert-butyl(dimethyl)silyl]oxy-12-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 11468287
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-triethylsilyloxypent-2-enoate
CID 11624652
(1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one
CID 15953678
ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate
CID 25052810
6-O-tert-butyl 1-O-[(2S,3R,5R)-2-[(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-enyl]-5-methyl-5-propyloxolan-3-yl] (E,4S)-4-methylhex-2-enedioate
CID 25145880
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate
CID 102202167
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 102401628
2-trimethylsilylethoxymethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate
CID 134887054
methyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate
CID 134971261
ethyl (2E,4R,6S,7S,8Z,12R)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethyl-12-[2-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxolan-2-yl]trideca-2,8-dienoate
CID 134982282

Frequently Asked Questions

What is the IUPAC name of (3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 140520607) is (3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=CC(C)[Si](OC1CC/C=C/CC(C2COC(C)(C)O2)OC(=O)/C=C/CC2C=CCC(CC(C)C1)O2)(C(C)C)C(C)C.
What is the InChIKey of (3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is RGXOMLWKCJERTG-DTXJCZLISA-N. The full InChI is InChI=1S/C35H58O6Si/c1-10-28(7)42(25(2)3,26(4)5)41-31-16-12-11-13-20-32(33-24-37-35(8,9)40-33)39-34(36)21-15-18-29-17-14-19-30(38-29)22-27(6)23-31/h10-11,13-15,17,21,25-33H,1,12,16,18-20,22-24H2,2-9H3/b13-11+,21-15+.
What are the key properties of (3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 602.93 g/mol, XLogP of 8.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 140520607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).