[(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate

C39H48O6Si — CID 56930738

IUPAC[(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate
SMILESCC1(C)OC[C@]23CC[C@](COC(=O)c4ccccc4)(CC2=O)[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]3O1
InChIInChI=1S/C39H48O6Si/c1-36(2,3)46(30-18-11-7-12-19-30,31-20-13-8-14-21-31)44-25-15-22-32-34-39(28-43-37(4,5)45-34)24-23-38(32,26-33(39)40)27-42-35(41)29-16-9-6-10-17-29/h6-14,16-21,32,34H,15,22-28H2,1-5H3/t32-,34-,38-,39-/m1/s1
InChIKeyIPLVNEVTMQGVFZ-RSHYXDRCSA-N
MW640.89 g/mol
LogP6.71
Rot. Bonds10

About [(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate

[(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate (PubChem CID 56930738) has the molecular formula C39H48O6Si and a molecular weight of 640.89 g/mol. Its IUPAC name is [(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate
PubChem CID56930738
Molecular FormulaC39H48O6Si
Molecular Weight640.89 g/mol
Exact Mass640.32
IUPAC Name[(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate
SMILESCC1(C)OC[C@]23CC[C@](COC(=O)c4ccccc4)(CC2=O)[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]3O1
InChIInChI=1S/C39H48O6Si/c1-36(2,3)46(30-18-11-7-12-19-30,31-20-13-8-14-21-31)44-25-15-22-32-34-39(28-43-37(4,5)45-34)24-23-38(32,26-33(39)40)27-42-35(41)29-16-9-6-10-17-29/h6-14,16-21,32,34H,15,22-28H2,1-5H3/t32-,34-,38-,39-/m1/s1
InChIKeyIPLVNEVTMQGVFZ-RSHYXDRCSA-N
XLogP6.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.89
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate?
The IUPAC name of [(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate (CID 56930738) is [(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate.
What is the SMILES notation for [(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate?
The canonical SMILES for [(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate is CC1(C)OC[C@]23CC[C@](COC(=O)c4ccccc4)(CC2=O)[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]3O1.
What is the InChIKey of [(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate?
The InChIKey is IPLVNEVTMQGVFZ-RSHYXDRCSA-N. The full InChI is InChI=1S/C39H48O6Si/c1-36(2,3)46(30-18-11-7-12-19-30,31-20-13-8-14-21-31)44-25-15-22-32-34-39(28-43-37(4,5)45-34)24-23-38(32,26-33(39)40)27-42-35(41)29-16-9-6-10-17-29/h6-14,16-21,32,34H,15,22-28H2,1-5H3/t32-,34-,38-,39-/m1/s1.
What are the key properties of [(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate?
[(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate has a molecular weight of 640.89 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S,8S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate is sourced from PubChem (CID 56930738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).