(2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione

C30H26O2 — CID 101372725

IUPAC(2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione
SMILESCC1=C(c2ccccc2)C(=O)[C@]2(C)c3ccccc3/C(c3ccccc3)=C\[C@H](C)C(=O)[C@H]12
InChIInChI=1S/C30H26O2/c1-19-18-24(21-12-6-4-7-13-21)23-16-10-11-17-25(23)30(3)27(28(19)31)20(2)26(29(30)32)22-14-8-5-9-15-22/h4-19,27H,1-3H3/b24-18-/t19-,27-,30+/m0/s1
InChIKeyVQDULHDGVCYYNS-QVSSPEDSSA-N
MW418.54 g/mol
LogP6.27
Rot. Bonds2

About (2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione

(2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione (PubChem CID 101372725) has the molecular formula C30H26O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione.

Molecular Properties

Compound Name(2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione
PubChem CID101372725
Molecular FormulaC30H26O2
Molecular Weight418.54 g/mol
Exact Mass418.19
IUPAC Name(2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione
SMILESCC1=C(c2ccccc2)C(=O)[C@]2(C)c3ccccc3/C(c3ccccc3)=C\[C@H](C)C(=O)[C@H]12
InChIInChI=1S/C30H26O2/c1-19-18-24(21-12-6-4-7-13-21)23-16-10-11-17-25(23)30(3)27(28(19)31)20(2)26(29(30)32)22-14-8-5-9-15-22/h4-19,27H,1-3H3/b24-18-/t19-,27-,30+/m0/s1
InChIKeyVQDULHDGVCYYNS-QVSSPEDSSA-N
XLogP6.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione with MolForge

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Related Compounds

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CID 132604356
4,8b-dimethyl-1,2-diphenyl-2aH-cyclobuta[a]naphthalene
CID 23270393
(3R,4R)-3,4-dimethyl-4-phenyl-2,3-dihydronaphthalen-1-one
CID 125117217
1-methyl-1,3-diphenylindene
CID 11977257
4,4-dimethyl-2,3-diphenylcyclobut-2-en-1-one
CID 13382755
1,4-diphenyl-2H-naphthalene-1,2-dicarboxylic acid
CID 146503984
2-methyl-3-phenylinden-1-one
CID 2750462
(1R,3R,5R)-1,3,8-trimethyl-4,4,9-triphenyltricyclo[5.2.0.03,5]non-8-ene-2,6-dione
CID 101366199
(1R)-5'-methyl-2,3-diphenyl-1,2'-spirobi[indene]-1',3'-dione
CID 164682129
(2S)-2,3,3-trimethyl-2H-inden-1-one
CID 76958281
(2R,3R)-3-hydroxy-2-methyl-2-phenyl-3H-inden-1-one
CID 156789508
cyclopenta-1,3-diene;dimethyl 3-phenylindene-1,1-dicarboxylate
CID 174872515

Frequently Asked Questions

What is the IUPAC name of (2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione?
The IUPAC name of (2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione (CID 101372725) is (2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione.
What is the SMILES notation for (2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione?
The canonical SMILES for (2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione is CC1=C(c2ccccc2)C(=O)[C@]2(C)c3ccccc3/C(c3ccccc3)=C\[C@H](C)C(=O)[C@H]12.
What is the InChIKey of (2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione?
The InChIKey is VQDULHDGVCYYNS-QVSSPEDSSA-N. The full InChI is InChI=1S/C30H26O2/c1-19-18-24(21-12-6-4-7-13-21)23-16-10-11-17-25(23)30(3)27(28(19)31)20(2)26(29(30)32)22-14-8-5-9-15-22/h4-19,27H,1-3H3/b24-18-/t19-,27-,30+/m0/s1.
What are the key properties of (2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione?
(2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione has a molecular weight of 418.54 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,8S,9Z)-2,5,8-trimethyl-4,10-diphenyltricyclo[9.4.0.02,6]pentadeca-1(15),4,9,11,13-pentaene-3,7-dione is sourced from PubChem (CID 101372725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).