(1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione

C38H32O2 — CID 99722323

IUPAC(1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
SMILESCC1=C(c2ccccc2)[C@@]2(c3ccccc3)[C@@]3(C)C(=O)[C@@](C)(C(c4ccccc4)=C3c3ccccc3)[C@@]2(C)C1=O
InChIInChI=1S/C38H32O2/c1-25-30(26-17-9-5-10-18-26)38(29-23-15-8-16-24-29)36(3)32(28-21-13-7-14-22-28)31(27-19-11-6-12-20-27)35(2,34(36)40)37(38,4)33(25)39/h5-24H,1-4H3/t35-,36-,37-,38+/m1/s1
InChIKeyNBMUMLNUVRPNNO-KMJUKGKLSA-N
MW520.67 g/mol
LogP8.21
Rot. Bonds4

About (1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione

(1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione (PubChem CID 99722323) has the molecular formula C38H32O2 and a molecular weight of 520.67 g/mol. Its IUPAC name is (1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
PubChem CID99722323
Molecular FormulaC38H32O2
Molecular Weight520.67 g/mol
Exact Mass520.24
IUPAC Name(1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
SMILESCC1=C(c2ccccc2)[C@@]2(c3ccccc3)[C@@]3(C)C(=O)[C@@](C)(C(c4ccccc4)=C3c3ccccc3)[C@@]2(C)C1=O
InChIInChI=1S/C38H32O2/c1-25-30(26-17-9-5-10-18-26)38(29-23-15-8-16-24-29)36(3)32(28-21-13-7-14-22-28)31(27-19-11-6-12-20-27)35(2,34(36)40)37(38,4)33(25)39/h5-24H,1-4H3/t35-,36-,37-,38+/m1/s1
InChIKeyNBMUMLNUVRPNNO-KMJUKGKLSA-N
XLogP8.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione with MolForge

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Related Compounds

(1S,2R,6R,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
CID 124923868
4-hydroxy-2-methyl-3,4-diphenylcyclobut-2-en-1-one
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4,4-dimethyl-2,3-diphenylcyclobut-2-en-1-one
CID 13382755
(1R,6S)-1,3,4,6-tetramethyl-7,7-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 101414822
(1S,2S,6R,7S,8S,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one
CID 124837016
(1S,2R,6R,7S,8R,11R)-2,4-dimethyl-5,6-diphenyltetracyclo[5.4.2.02,6.08,11]trideca-4,12-dien-3-one
CID 100877865
5-hydroxy-3,5-dimethyl-4-phenylfuran-2-one
CID 15647321
2,3,4,5,6-pentamethyl-6-phenylcyclohexa-2,4-dien-1-one
CID 23266763
(10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one
CID 92835890
5-methyl-1,2,3,4-tetraphenyl-5-phenylselanylbicyclo[2.2.1]hept-2-en-7-one
CID 159184478
2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 129187230
(1R,3R,5R)-1,3,8-trimethyl-4,4,9-triphenyltricyclo[5.2.0.03,5]non-8-ene-2,6-dione
CID 101366199

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione?
The IUPAC name of (1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione (CID 99722323) is (1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione.
What is the SMILES notation for (1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione?
The canonical SMILES for (1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione is CC1=C(c2ccccc2)[C@@]2(c3ccccc3)[C@@]3(C)C(=O)[C@@](C)(C(c4ccccc4)=C3c3ccccc3)[C@@]2(C)C1=O.
What is the InChIKey of (1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione?
The InChIKey is NBMUMLNUVRPNNO-KMJUKGKLSA-N. The full InChI is InChI=1S/C38H32O2/c1-25-30(26-17-9-5-10-18-26)38(29-23-15-8-16-24-29)36(3)32(28-21-13-7-14-22-28)31(27-19-11-6-12-20-27)35(2,34(36)40)37(38,4)33(25)39/h5-24H,1-4H3/t35-,36-,37-,38+/m1/s1.
What are the key properties of (1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione?
(1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione has a molecular weight of 520.67 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-1,2,4,7-tetramethyl-5,6,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione is sourced from PubChem (CID 99722323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).