[7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate

C31H37ClO7 — CID 123194235

IUPAC[7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate
SMILESCC(=O)OC1CCC(C)(C)C2C(O)C3(O)OCC12C1CCC2C4C(C(=O)c5ccc(Cl)cc5)(C(=O)C143)C2(C)C
InChIInChI=1S/C31H37ClO7/c1-15(33)39-20-12-13-26(2,3)22-24(35)31(37)29-19(28(20,22)14-38-31)11-10-18-21(29)30(25(29)36,27(18,4)5)23(34)16-6-8-17(32)9-7-16/h6-9,18-22,24,35,37H,10-14H2,1-5H3
InChIKeyBENHDUTXZZNRHD-UHFFFAOYSA-N
MW557.08 g/mol
LogP4.21
Rot. Bonds3

About [7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate

[7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate (PubChem CID 123194235) has the molecular formula C31H37ClO7 and a molecular weight of 557.08 g/mol. Its IUPAC name is [7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate.

Molecular Properties

Compound Name[7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate
PubChem CID123194235
Molecular FormulaC31H37ClO7
Molecular Weight557.08 g/mol
Exact Mass556.22
IUPAC Name[7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate
SMILESCC(=O)OC1CCC(C)(C)C2C(O)C3(O)OCC12C1CCC2C4C(C(=O)c5ccc(Cl)cc5)(C(=O)C143)C2(C)C
InChIInChI=1S/C31H37ClO7/c1-15(33)39-20-12-13-26(2,3)22-24(35)31(37)29-19(28(20,22)14-38-31)11-10-18-21(29)30(25(29)36,27(18,4)5)23(34)16-6-8-17(32)9-7-16/h6-9,18-22,24,35,37H,10-14H2,1-5H3
InChIKeyBENHDUTXZZNRHD-UHFFFAOYSA-N
XLogP4.21
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.08
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate?
The IUPAC name of [7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate (CID 123194235) is [7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate.
What is the SMILES notation for [7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate?
The canonical SMILES for [7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate is CC(=O)OC1CCC(C)(C)C2C(O)C3(O)OCC12C1CCC2C4C(C(=O)c5ccc(Cl)cc5)(C(=O)C143)C2(C)C.
What is the InChIKey of [7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate?
The InChIKey is BENHDUTXZZNRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClO7/c1-15(33)39-20-12-13-26(2,3)22-24(35)31(37)29-19(28(20,22)14-38-31)11-10-18-21(29)30(25(29)36,27(18,4)5)23(34)16-6-8-17(32)9-7-16/h6-9,18-22,24,35,37H,10-14H2,1-5H3.
What are the key properties of [7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate?
[7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate has a molecular weight of 557.08 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-chlorobenzoyl)-10,11-dihydroxy-13,13,19,19-tetramethyl-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-16-yl] acetate is sourced from PubChem (CID 123194235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).