4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate

C24H38O7 — CID 56673951

IUPAC4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate
SMILESC[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)OC(C)(C)C)C(=O)/C=C/C(=O)O1
InChIInChI=1S/C24H38O7/c1-18-12-10-8-6-5-7-9-11-13-20(19(25)14-15-21(26)29-18)30-22(27)16-17-23(28)31-24(2,3)4/h14-15,18,20H,5-13,16-17H2,1-4H3/b15-14+/t18-,20+/m1/s1
InChIKeyLPLAACNLNHQITO-CQMOJKFWSA-N
MW438.56 g/mol
LogP4.60
Rot. Bonds4

About 4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate

4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate (PubChem CID 56673951) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate
PubChem CID56673951
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate
SMILESC[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)OC(C)(C)C)C(=O)/C=C/C(=O)O1
InChIInChI=1S/C24H38O7/c1-18-12-10-8-6-5-7-9-11-13-20(19(25)14-15-21(26)29-18)30-22(27)16-17-23(28)31-24(2,3)4/h14-15,18,20H,5-13,16-17H2,1-4H3/b15-14+/t18-,20+/m1/s1
InChIKeyLPLAACNLNHQITO-CQMOJKFWSA-N
XLogP4.60
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate (CID 56673951) is 4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate is C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)OC(C)(C)C)C(=O)/C=C/C(=O)O1.
What is the InChIKey of 4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate?
The InChIKey is LPLAACNLNHQITO-CQMOJKFWSA-N. The full InChI is InChI=1S/C24H38O7/c1-18-12-10-8-6-5-7-9-11-13-20(19(25)14-15-21(26)29-18)30-22(27)16-17-23(28)31-24(2,3)4/h14-15,18,20H,5-13,16-17H2,1-4H3/b15-14+/t18-,20+/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate?
4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate has a molecular weight of 438.56 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate is sourced from PubChem (CID 56673951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).