(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-9,19-dien-3-yn-5-one

C35H56O6Si — CID 140520595

IUPAC(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-9,19-dien-3-yn-5-one
SMILESC=CC(C)[Si](OC1CC/C=C/CC(C2COC(C)(C)O2)OC(=O)C#CCC2C=CCC(CC(C)C1)O2)(C(C)C)C(C)C
InChIInChI=1S/C35H56O6Si/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/h10-11,13-14,17,25-33H,1,12,16,18-20,22-24H2,2-9H3/b13-11+
InChIKeyQJEDZPOWPWDCFP-ACCUITESSA-N
MW600.91 g/mol
LogP8.04
Rot. Bonds7

About (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-9,19-dien-3-yn-5-one

(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-9,19-dien-3-yn-5-one (PubChem CID 140520595) has the molecular formula C35H56O6Si and a molecular weight of 600.91 g/mol. Its IUPAC name is (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-9,19-dien-3-yn-5-one.

Molecular Properties

Compound Name(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-9,19-dien-3-yn-5-one
PubChem CID140520595
Molecular FormulaC35H56O6Si
Molecular Weight600.91 g/mol
Exact Mass600.38
IUPAC Name(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-9,19-dien-3-yn-5-one
SMILESC=CC(C)[Si](OC1CC/C=C/CC(C2COC(C)(C)O2)OC(=O)C#CCC2C=CCC(CC(C)C1)O2)(C(C)C)C(C)C
InChIInChI=1S/C35H56O6Si/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/h10-11,13-14,17,25-33H,1,12,16,18-20,22-24H2,2-9H3/b13-11+
InChIKeyQJEDZPOWPWDCFP-ACCUITESSA-N
XLogP8.04
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.91
LogP ≤ 58.04
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'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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-9,19-dien-3-yn-5-one?
The IUPAC name of (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-9,19-dien-3-yn-5-one (CID 140520595) is (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-9,19-dien-3-yn-5-one.
What is the SMILES notation for (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-9,19-dien-3-yn-5-one?
The canonical SMILES for (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-9,19-dien-3-yn-5-one is C=CC(C)[Si](OC1CC/C=C/CC(C2COC(C)(C)O2)OC(=O)C#CCC2C=CCC(CC(C)C1)O2)(C(C)C)C(C)C.
What is the InChIKey of (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-9,19-dien-3-yn-5-one?
The InChIKey is QJEDZPOWPWDCFP-ACCUITESSA-N. The full InChI is InChI=1S/C35H56O6Si/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/h10-11,13-14,17,25-33H,1,12,16,18-20,22-24H2,2-9H3/b13-11+.
What are the key properties of (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-9,19-dien-3-yn-5-one?
(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-9,19-dien-3-yn-5-one has a molecular weight of 600.91 g/mol, XLogP of 8.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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-9,19-dien-3-yn-5-one is sourced from PubChem (CID 140520595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).