(1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one

C19H14O — CID 101224719

IUPAC(1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one
SMILESO=C1C=C[C@H]2C=C[C@@H]1[C@@H]1c3cccc4cccc(c34)[C@H]21
InChIInChI=1S/C19H14O/c20-16-10-8-12-7-9-13(16)19-15-6-2-4-11-3-1-5-14(17(11)15)18(12)19/h1-10,12-13,18-19H/t12-,13+,18+,19-/m1/s1
InChIKeyXBZKQRCMWPNZBH-MTZMYHNQSA-N
MW258.32 g/mol
LogP3.96
Rot. Bonds

About (1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one

(1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one (PubChem CID 101224719) has the molecular formula C19H14O and a molecular weight of 258.32 g/mol. Its IUPAC name is (1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one.

Molecular Properties

Compound Name(1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one
PubChem CID101224719
Molecular FormulaC19H14O
Molecular Weight258.32 g/mol
Exact Mass258.10
IUPAC Name(1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one
SMILESO=C1C=C[C@H]2C=C[C@@H]1[C@@H]1c3cccc4cccc(c34)[C@H]21
InChIInChI=1S/C19H14O/c20-16-10-8-12-7-9-13(16)19-15-6-2-4-11-3-1-5-14(17(11)15)18(12)19/h1-10,12-13,18-19H/t12-,13+,18+,19-/m1/s1
InChIKeyXBZKQRCMWPNZBH-MTZMYHNQSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one?
The IUPAC name of (1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one (CID 101224719) is (1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one.
What is the SMILES notation for (1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one?
The canonical SMILES for (1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one is O=C1C=C[C@H]2C=C[C@@H]1[C@@H]1c3cccc4cccc(c34)[C@H]21.
What is the InChIKey of (1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one?
The InChIKey is XBZKQRCMWPNZBH-MTZMYHNQSA-N. The full InChI is InChI=1S/C19H14O/c20-16-10-8-12-7-9-13(16)19-15-6-2-4-11-3-1-5-14(17(11)15)18(12)19/h1-10,12-13,18-19H/t12-,13+,18+,19-/m1/s1.
What are the key properties of (1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one?
(1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one has a molecular weight of 258.32 g/mol, XLogP of 3.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,12R,13R)-pentacyclo[11.3.2.13,7.02,12.011,19]nonadeca-3,5,7(19),8,10,15,17-heptaen-14-one is sourced from PubChem (CID 101224719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).