tert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate

C49H58O9 — CID 135010980

IUPACtert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate
SMILESC=CCOC(COCc1ccccc1)[C@H](OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(=O)C(C(=O)OC(C)(C)C)C1CCCC(=O)C1
InChIInChI=1S/C49H58O9/c1-5-29-54-42(35-53-31-36-19-10-6-11-20-36)45(55-32-37-21-12-7-13-22-37)47(57-34-39-25-16-9-17-26-39)46(56-33-38-23-14-8-15-24-38)44(51)43(48(52)58-49(2,3)4)40-27-18-28-41(50)30-40/h5-17,19-26,40,42-43,45-47H,1,18,27-35H2,2-4H3/t40?,42?,43?,45-,46?,47?/m0/s1
InChIKeyPVPWSGVLGWLBCH-SEGSEXQHSA-N
MW790.99 g/mol
LogP8.82
Rot. Bonds23

About tert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate

tert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate (PubChem CID 135010980) has the molecular formula C49H58O9 and a molecular weight of 790.99 g/mol. Its IUPAC name is tert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate.

Molecular Properties

Compound Nametert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate
PubChem CID135010980
Molecular FormulaC49H58O9
Molecular Weight790.99 g/mol
Exact Mass790.41
IUPAC Nametert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate
SMILESC=CCOC(COCc1ccccc1)[C@H](OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(=O)C(C(=O)OC(C)(C)C)C1CCCC(=O)C1
InChIInChI=1S/C49H58O9/c1-5-29-54-42(35-53-31-36-19-10-6-11-20-36)45(55-32-37-21-12-7-13-22-37)47(57-34-39-25-16-9-17-26-39)46(56-33-38-23-14-8-15-24-38)44(51)43(48(52)58-49(2,3)4)40-27-18-28-41(50)30-40/h5-17,19-26,40,42-43,45-47H,1,18,27-35H2,2-4H3/t40?,42?,43?,45-,46?,47?/m0/s1
InChIKeyPVPWSGVLGWLBCH-SEGSEXQHSA-N
XLogP8.82
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.99
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate?
The IUPAC name of tert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate (CID 135010980) is tert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate.
What is the SMILES notation for tert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate?
The canonical SMILES for tert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate is C=CCOC(COCc1ccccc1)[C@H](OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(=O)C(C(=O)OC(C)(C)C)C1CCCC(=O)C1.
What is the InChIKey of tert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate?
The InChIKey is PVPWSGVLGWLBCH-SEGSEXQHSA-N. The full InChI is InChI=1S/C49H58O9/c1-5-29-54-42(35-53-31-36-19-10-6-11-20-36)45(55-32-37-21-12-7-13-22-37)47(57-34-39-25-16-9-17-26-39)46(56-33-38-23-14-8-15-24-38)44(51)43(48(52)58-49(2,3)4)40-27-18-28-41(50)30-40/h5-17,19-26,40,42-43,45-47H,1,18,27-35H2,2-4H3/t40?,42?,43?,45-,46?,47?/m0/s1.
What are the key properties of tert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate?
tert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate has a molecular weight of 790.99 g/mol, XLogP of 8.82, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-3-oxo-2-(3-oxocyclohexyl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate is sourced from PubChem (CID 135010980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).