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

C43H50O8 — CID 135010982

IUPACtert-butyl (6S)-3-oxo-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate
SMILESC=CCOC(COCc1ccccc1)[C@H](OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C43H50O8/c1-5-26-47-38(32-46-28-33-18-10-6-11-19-33)41(49-30-35-22-14-8-15-23-35)42(50-31-36-24-16-9-17-25-36)40(48-29-34-20-12-7-13-21-34)37(44)27-39(45)51-43(2,3)4/h5-25,38,40-42H,1,26-32H2,2-4H3/t38?,40?,41-,42?/m0/s1
InChIKeyHNCVQVPYTBXNDU-YBWWTRIQSA-N
MW694.87 g/mol
LogP7.83
Rot. Bonds22

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

tert-butyl (6S)-3-oxo-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate (PubChem CID 135010982) has the molecular formula C43H50O8 and a molecular weight of 694.87 g/mol. Its IUPAC name is tert-butyl (6S)-3-oxo-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate.

Molecular Properties

Compound Nametert-butyl (6S)-3-oxo-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate
PubChem CID135010982
Molecular FormulaC43H50O8
Molecular Weight694.87 g/mol
Exact Mass694.35
IUPAC Nametert-butyl (6S)-3-oxo-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate
SMILESC=CCOC(COCc1ccccc1)[C@H](OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C43H50O8/c1-5-26-47-38(32-46-28-33-18-10-6-11-19-33)41(49-30-35-22-14-8-15-23-35)42(50-31-36-24-16-9-17-25-36)40(48-29-34-20-12-7-13-21-34)37(44)27-39(45)51-43(2,3)4/h5-25,38,40-42H,1,26-32H2,2-4H3/t38?,40?,41-,42?/m0/s1
InChIKeyHNCVQVPYTBXNDU-YBWWTRIQSA-N
XLogP7.83
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate?
The IUPAC name of tert-butyl (6S)-3-oxo-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate (CID 135010982) is tert-butyl (6S)-3-oxo-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate.
What is the SMILES notation for tert-butyl (6S)-3-oxo-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate?
The canonical SMILES for tert-butyl (6S)-3-oxo-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate is C=CCOC(COCc1ccccc1)[C@H](OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-3-oxo-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate?
The InChIKey is HNCVQVPYTBXNDU-YBWWTRIQSA-N. The full InChI is InChI=1S/C43H50O8/c1-5-26-47-38(32-46-28-33-18-10-6-11-19-33)41(49-30-35-22-14-8-15-23-35)42(50-31-36-24-16-9-17-25-36)40(48-29-34-20-12-7-13-21-34)37(44)27-39(45)51-43(2,3)4/h5-25,38,40-42H,1,26-32H2,2-4H3/t38?,40?,41-,42?/m0/s1.
What are the key properties of tert-butyl (6S)-3-oxo-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate?
tert-butyl (6S)-3-oxo-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate has a molecular weight of 694.87 g/mol, XLogP of 7.83, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-3-oxo-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate is sourced from PubChem (CID 135010982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).