(1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione

C28H24O6 — CID 10994121

IUPAC(1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione
SMILESCc1ccc(/C=C/C2=CC(=O)[C@@]3(O)[C@@H](O2)[C@@H]2OC(/C=C/c4ccc(C)cc4)=CC(=O)[C@@]23O)cc1
InChIInChI=1S/C28H24O6/c1-17-3-7-19(8-4-17)11-13-21-15-23(29)27(31)25(33-21)26-28(27,32)24(30)16-22(34-26)14-12-20-9-5-18(2)6-10-20/h3-16,25-26,31-32H,1-2H3/b13-11+,14-12+/t25-,26-,27+,28+/m0/s1
InChIKeyXBSMQFSQBIOVAG-ZXFCHADASA-N
MW456.49 g/mol
LogP3.21
Rot. Bonds4

About (1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione

(1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione (PubChem CID 10994121) has the molecular formula C28H24O6 and a molecular weight of 456.49 g/mol. Its IUPAC name is (1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione.

Molecular Properties

Compound Name(1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione
PubChem CID10994121
Molecular FormulaC28H24O6
Molecular Weight456.49 g/mol
Exact Mass456.16
IUPAC Name(1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione
SMILESCc1ccc(/C=C/C2=CC(=O)[C@@]3(O)[C@@H](O2)[C@@H]2OC(/C=C/c4ccc(C)cc4)=CC(=O)[C@@]23O)cc1
InChIInChI=1S/C28H24O6/c1-17-3-7-19(8-4-17)11-13-21-15-23(29)27(31)25(33-21)26-28(27,32)24(30)16-22(34-26)14-12-20-9-5-18(2)6-10-20/h3-16,25-26,31-32H,1-2H3/b13-11+,14-12+/t25-,26-,27+,28+/m0/s1
InChIKeyXBSMQFSQBIOVAG-ZXFCHADASA-N
XLogP3.21
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione with MolForge

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Related Compounds

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CID 91206086
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2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 13400421
1-chloro-4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]benzene
CID 20730510
(5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one
CID 139087378
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
5-[(E)-2-(3,5-dichlorophenyl)ethenyl]-2,2-dimethylfuran-3-one
CID 15086686
1,2,3-trimethyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 141387094
1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene
CID 76573331
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
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(2S)-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one
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(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione?
The IUPAC name of (1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione (CID 10994121) is (1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione.
What is the SMILES notation for (1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione?
The canonical SMILES for (1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione is Cc1ccc(/C=C/C2=CC(=O)[C@@]3(O)[C@@H](O2)[C@@H]2OC(/C=C/c4ccc(C)cc4)=CC(=O)[C@@]23O)cc1.
What is the InChIKey of (1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione?
The InChIKey is XBSMQFSQBIOVAG-ZXFCHADASA-N. The full InChI is InChI=1S/C28H24O6/c1-17-3-7-19(8-4-17)11-13-21-15-23(29)27(31)25(33-21)26-28(27,32)24(30)16-22(34-26)14-12-20-9-5-18(2)6-10-20/h3-16,25-26,31-32H,1-2H3/b13-11+,14-12+/t25-,26-,27+,28+/m0/s1.
What are the key properties of (1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione?
(1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione has a molecular weight of 456.49 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione is sourced from PubChem (CID 10994121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).