(1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C29H28O3 — CID 102493503

IUPAC(1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCOc1ccc(OC)c2c1[C@H]1O[C@@H]2[C@H](/C(C)=C/c2ccccc2)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C29H28O3/c1-19(18-21-12-8-5-9-13-21)25-22(15-14-20-10-6-4-7-11-20)28-26-23(30-2)16-17-24(31-3)27(26)29(25)32-28/h4-18,22,25,28-29H,1-3H3/b15-14+,19-18+/t22-,25+,28-,29+/m0/s1
InChIKeyOQRDOONBULRMLQ-YBEGMMKTSA-N
MW424.54 g/mol
LogP6.88
Rot. Bonds6

About (1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 102493503) has the molecular formula C29H28O3 and a molecular weight of 424.54 g/mol. Its IUPAC name is (1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID102493503
Molecular FormulaC29H28O3
Molecular Weight424.54 g/mol
Exact Mass424.20
IUPAC Name(1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCOc1ccc(OC)c2c1[C@H]1O[C@@H]2[C@H](/C(C)=C/c2ccccc2)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C29H28O3/c1-19(18-21-12-8-5-9-13-21)25-22(15-14-20-10-6-4-7-11-20)28-26-23(30-2)16-17-24(31-3)27(26)29(25)32-28/h4-18,22,25,28-29H,1-3H3/b15-14+,19-18+/t22-,25+,28-,29+/m0/s1
InChIKeyOQRDOONBULRMLQ-YBEGMMKTSA-N
XLogP6.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene with MolForge

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Related Compounds

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CID 101075562
3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 134859431
2-methoxy-5-[(Z)-2-phenylethenyl]phenol
CID 6473980
7-methoxy-3-[(E)-2-phenylethenyl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-9-ol
CID 177439308
(2R)-2-[(E)-1-phenylprop-1-en-2-yl]oxirane
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(E)-N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylprop-2-en-1-amine
CID 119107695
methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
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CID 91348140
(E)-N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylprop-2-enamide
CID 110298595
trimethyl-[(Z)-1-phenylprop-1-en-2-yl]oxysilane
CID 10822185
methyl 3-methoxy-1-[(E)-2-phenylethenyl]-1H-indene-2-carboxylate
CID 101411096
(1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene
CID 15498942

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 102493503) is (1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is COc1ccc(OC)c2c1[C@H]1O[C@@H]2[C@H](/C(C)=C/c2ccccc2)[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of (1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is OQRDOONBULRMLQ-YBEGMMKTSA-N. The full InChI is InChI=1S/C29H28O3/c1-19(18-21-12-8-5-9-13-21)25-22(15-14-20-10-6-4-7-11-20)28-26-23(30-2)16-17-24(31-3)27(26)29(25)32-28/h4-18,22,25,28-29H,1-3H3/b15-14+,19-18+/t22-,25+,28-,29+/m0/s1.
What are the key properties of (1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 424.54 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 102493503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).