(15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

C19H16O4 — CID 135010053

IUPAC(15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESCC(=O)OC12c3ccccc3C(C[C@H]1C(=O)O)c1ccccc12
InChIInChI=1S/C19H16O4/c1-11(20)23-19-15-8-4-2-6-12(15)14(10-17(19)18(21)22)13-7-3-5-9-16(13)19/h2-9,14,17H,10H2,1H3,(H,21,22)/t14?,17-,19?/m0/s1
InChIKeyHFHXHCMSRGECET-KGYZHSKHSA-N
MW308.33 g/mol
LogP3.04
Rot. Bonds2

About (15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

(15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (PubChem CID 135010053) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is (15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name(15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
PubChem CID135010053
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name(15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESCC(=O)OC12c3ccccc3C(C[C@H]1C(=O)O)c1ccccc12
InChIInChI=1S/C19H16O4/c1-11(20)23-19-15-8-4-2-6-12(15)14(10-17(19)18(21)22)13-7-3-5-9-16(13)19/h2-9,14,17H,10H2,1H3,(H,21,22)/t14?,17-,19?/m0/s1
InChIKeyHFHXHCMSRGECET-KGYZHSKHSA-N
XLogP3.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (15R)-1-acetyloxytetracyclo[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

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CID 44563444
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CID 76317752
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Abiesadine N
CID 46230129
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Nsc232474
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benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The IUPAC name of (15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (CID 135010053) is (15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.
What is the SMILES notation for (15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The canonical SMILES for (15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is CC(=O)OC12c3ccccc3C(C[C@H]1C(=O)O)c1ccccc12.
What is the InChIKey of (15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The InChIKey is HFHXHCMSRGECET-KGYZHSKHSA-N. The full InChI is InChI=1S/C19H16O4/c1-11(20)23-19-15-8-4-2-6-12(15)14(10-17(19)18(21)22)13-7-3-5-9-16(13)19/h2-9,14,17H,10H2,1H3,(H,21,22)/t14?,17-,19?/m0/s1.
What are the key properties of (15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
(15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is sourced from PubChem (CID 135010053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).