(15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

C23H24O4 — CID 163163146

IUPAC(15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESCC(C)CCOC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)O
InChIInChI=1S/C23H24O4/c1-13(2)11-12-27-23(26)21-19-16-9-5-3-7-14(16)18(20(21)22(24)25)15-8-4-6-10-17(15)19/h3-10,13,18-21H,11-12H2,1-2H3,(H,24,25)/t18?,19?,20-,21-/m0/s1
InChIKeyRRYWRTAPRPBAAB-JSRAGOMMSA-N
MW364.44 g/mol
LogP4.18
Rot. Bonds5

About (15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

(15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (PubChem CID 163163146) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is (15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name(15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
PubChem CID163163146
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name(15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESCC(C)CCOC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)O
InChIInChI=1S/C23H24O4/c1-13(2)11-12-27-23(26)21-19-16-9-5-3-7-14(16)18(20(21)22(24)25)15-8-4-6-10-17(15)19/h3-10,13,18-21H,11-12H2,1-2H3,(H,24,25)/t18?,19?,20-,21-/m0/s1
InChIKeyRRYWRTAPRPBAAB-JSRAGOMMSA-N
XLogP4.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid with MolForge

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Related Compounds

16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 2828002
bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1098666
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
dipropan-2-yl (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1101086
16-ethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 70198624
3-methylbutyl 2-phenylacetate
CID 7600
(1S,2S,3S,4S)-2-(3-methylbutoxycarbonyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18663968
3-methylbutyl N-phenylcarbamate
CID 69480810
(15R,16S)-16-cyclohexyloxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6989832
bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7452163
6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 69044895
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471

Frequently Asked Questions

What is the IUPAC name of (15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The IUPAC name of (15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (CID 163163146) is (15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.
What is the SMILES notation for (15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The canonical SMILES for (15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is CC(C)CCOC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)O.
What is the InChIKey of (15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The InChIKey is RRYWRTAPRPBAAB-JSRAGOMMSA-N. The full InChI is InChI=1S/C23H24O4/c1-13(2)11-12-27-23(26)21-19-16-9-5-3-7-14(16)18(20(21)22(24)25)15-8-4-6-10-17(15)19/h3-10,13,18-21H,11-12H2,1-2H3,(H,24,25)/t18?,19?,20-,21-/m0/s1.
What are the key properties of (15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
(15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is sourced from PubChem (CID 163163146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).