(3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione

C26H26O3 — CID 51035093

IUPAC(3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione
SMILESCC1=C2C(=CO[C@@H](C)[C@@H]2C)C(=O)C(Cc2ccccc2)(Cc2ccccc2)C1=O
InChIInChI=1S/C26H26O3/c1-17-19(3)29-16-22-23(17)18(2)24(27)26(25(22)28,14-20-10-6-4-7-11-20)15-21-12-8-5-9-13-21/h4-13,16-17,19H,14-15H2,1-3H3/t17-,19-/m0/s1
InChIKeySURSMSCPWPKKAE-HKUYNNGSSA-N
MW386.49 g/mol
LogP4.87
Rot. Bonds4

About (3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione

(3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione (PubChem CID 51035093) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is (3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione.

Molecular Properties

Compound Name(3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione
PubChem CID51035093
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name(3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione
SMILESCC1=C2C(=CO[C@@H](C)[C@@H]2C)C(=O)C(Cc2ccccc2)(Cc2ccccc2)C1=O
InChIInChI=1S/C26H26O3/c1-17-19(3)29-16-22-23(17)18(2)24(27)26(25(22)28,14-20-10-6-4-7-11-20)15-21-12-8-5-9-13-21/h4-13,16-17,19H,14-15H2,1-3H3/t17-,19-/m0/s1
InChIKeySURSMSCPWPKKAE-HKUYNNGSSA-N
XLogP4.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione?
The IUPAC name of (3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione (CID 51035093) is (3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione.
What is the SMILES notation for (3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione?
The canonical SMILES for (3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione is CC1=C2C(=CO[C@@H](C)[C@@H]2C)C(=O)C(Cc2ccccc2)(Cc2ccccc2)C1=O.
What is the InChIKey of (3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione?
The InChIKey is SURSMSCPWPKKAE-HKUYNNGSSA-N. The full InChI is InChI=1S/C26H26O3/c1-17-19(3)29-16-22-23(17)18(2)24(27)26(25(22)28,14-20-10-6-4-7-11-20)15-21-12-8-5-9-13-21/h4-13,16-17,19H,14-15H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of (3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione?
(3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione has a molecular weight of 386.49 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione is sourced from PubChem (CID 51035093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).