(1R,8S,13R)-13-but-3-enyltetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,10,14-pentaen-12-one

C19H18O — CID 139122074

IUPAC(1R,8S,13R)-13-but-3-enyltetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,10,14-pentaen-12-one
SMILESC=CCC[C@H]1C(=O)C=C2C[C@H]3C=C[C@]21c1ccccc13
InChIInChI=1S/C19H18O/c1-2-3-7-17-18(20)12-14-11-13-9-10-19(14,17)16-8-5-4-6-15(13)16/h2,4-6,8-10,12-13,17H,1,3,7,11H2/t13-,17+,19-/m1/s1
InChIKeyMBAGLMGRTUVCPA-XVGQJIODSA-N
MW262.35 g/mol
LogP4.07
Rot. Bonds3

About (1R,8S,13R)-13-but-3-enyltetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,10,14-pentaen-12-one

(1R,8S,13R)-13-but-3-enyltetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,10,14-pentaen-12-one (PubChem CID 139122074) has the molecular formula C19H18O and a molecular weight of 262.35 g/mol. Its IUPAC name is (1R,8S,13R)-13-but-3-enyltetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,10,14-pentaen-12-one.

Molecular Properties

Compound Name(1R,8S,13R)-13-but-3-enyltetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,10,14-pentaen-12-one
PubChem CID139122074
Molecular FormulaC19H18O
Molecular Weight262.35 g/mol
Exact Mass262.14
IUPAC Name(1R,8S,13R)-13-but-3-enyltetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,10,14-pentaen-12-one
SMILESC=CCC[C@H]1C(=O)C=C2C[C@H]3C=C[C@]21c1ccccc13
InChIInChI=1S/C19H18O/c1-2-3-7-17-18(20)12-14-11-13-9-10-19(14,17)16-8-5-4-6-15(13)16/h2,4-6,8-10,12-13,17H,1,3,7,11H2/t13-,17+,19-/m1/s1
InChIKeyMBAGLMGRTUVCPA-XVGQJIODSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,13R)-13-but-3-enyltetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,10,14-pentaen-12-one?
The IUPAC name of (1R,8S,13R)-13-but-3-enyltetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,10,14-pentaen-12-one (CID 139122074) is (1R,8S,13R)-13-but-3-enyltetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,10,14-pentaen-12-one.
What is the SMILES notation for (1R,8S,13R)-13-but-3-enyltetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,10,14-pentaen-12-one?
The canonical SMILES for (1R,8S,13R)-13-but-3-enyltetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,10,14-pentaen-12-one is C=CCC[C@H]1C(=O)C=C2C[C@H]3C=C[C@]21c1ccccc13.
What is the InChIKey of (1R,8S,13R)-13-but-3-enyltetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,10,14-pentaen-12-one?
The InChIKey is MBAGLMGRTUVCPA-XVGQJIODSA-N. The full InChI is InChI=1S/C19H18O/c1-2-3-7-17-18(20)12-14-11-13-9-10-19(14,17)16-8-5-4-6-15(13)16/h2,4-6,8-10,12-13,17H,1,3,7,11H2/t13-,17+,19-/m1/s1.
What are the key properties of (1R,8S,13R)-13-but-3-enyltetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,10,14-pentaen-12-one?
(1R,8S,13R)-13-but-3-enyltetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,10,14-pentaen-12-one has a molecular weight of 262.35 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,13R)-13-but-3-enyltetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,10,14-pentaen-12-one is sourced from PubChem (CID 139122074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).