(1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone

C19H14O4 — CID 99641371

IUPAC(1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone
SMILESO=C1CCC(=O)[C@@]23C(=O)c4ccccc4C(=O)[C@]12[C@H]1C=C[C@H]3C1
InChIInChI=1S/C19H14O4/c20-14-7-8-15(21)19-11-6-5-10(9-11)18(14,19)16(22)12-3-1-2-4-13(12)17(19)23/h1-6,10-11H,7-9H2/t10-,11-,18-,19-/m0/s1
InChIKeySVLTZCQIVMCGII-GTXVLXIYSA-N
MW306.32 g/mol
LogP2.18
Rot. Bonds

About (1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone

(1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone (PubChem CID 99641371) has the molecular formula C19H14O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is (1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone.

Molecular Properties

Compound Name(1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone
PubChem CID99641371
Molecular FormulaC19H14O4
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name(1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone
SMILESO=C1CCC(=O)[C@@]23C(=O)c4ccccc4C(=O)[C@]12[C@H]1C=C[C@H]3C1
InChIInChI=1S/C19H14O4/c20-14-7-8-15(21)19-11-6-5-10(9-11)18(14,19)16(22)12-3-1-2-4-13(12)17(19)23/h1-6,10-11H,7-9H2/t10-,11-,18-,19-/m0/s1
InChIKeySVLTZCQIVMCGII-GTXVLXIYSA-N
XLogP2.18
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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spiro[indene-2,2'-oxirane]-1,3-dione
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(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
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Frequently Asked Questions

What is the IUPAC name of (1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone?
The IUPAC name of (1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone (CID 99641371) is (1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone.
What is the SMILES notation for (1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone?
The canonical SMILES for (1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone is O=C1CCC(=O)[C@@]23C(=O)c4ccccc4C(=O)[C@]12[C@H]1C=C[C@H]3C1.
What is the InChIKey of (1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone?
The InChIKey is SVLTZCQIVMCGII-GTXVLXIYSA-N. The full InChI is InChI=1S/C19H14O4/c20-14-7-8-15(21)19-11-6-5-10(9-11)18(14,19)16(22)12-3-1-2-4-13(12)17(19)23/h1-6,10-11H,7-9H2/t10-,11-,18-,19-/m0/s1.
What are the key properties of (1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone?
(1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone has a molecular weight of 306.32 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone is sourced from PubChem (CID 99641371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).