3,6-bis(phenylmethoxy)-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C27H26O3 — CID 134952985

IUPAC3,6-bis(phenylmethoxy)-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESC=CCC1CC2OC1c1c(OCc3ccccc3)ccc(OCc3ccccc3)c12
InChIInChI=1S/C27H26O3/c1-2-9-21-16-24-25-22(28-17-19-10-5-3-6-11-19)14-15-23(26(25)27(21)30-24)29-18-20-12-7-4-8-13-20/h2-8,10-15,21,24,27H,1,9,16-18H2
InChIKeyRBRRSZGFTBNQLW-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.55
Rot. Bonds8

About 3,6-bis(phenylmethoxy)-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

3,6-bis(phenylmethoxy)-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 134952985) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3,6-bis(phenylmethoxy)-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name3,6-bis(phenylmethoxy)-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID134952985
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name3,6-bis(phenylmethoxy)-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESC=CCC1CC2OC1c1c(OCc3ccccc3)ccc(OCc3ccccc3)c12
InChIInChI=1S/C27H26O3/c1-2-9-21-16-24-25-22(28-17-19-10-5-3-6-11-19)14-15-23(26(25)27(21)30-24)29-18-20-12-7-4-8-13-20/h2-8,10-15,21,24,27H,1,9,16-18H2
InChIKeyRBRRSZGFTBNQLW-UHFFFAOYSA-N
XLogP6.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2S,4S)-4-phenylmethoxy-2-prop-2-enyloxolane
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CID 54001672
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CID 11040205
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CID 13105210
(2R,3R)-2-ethenyl-5-methoxy-3-(phenylmethoxymethyl)oxolane
CID 10944791
5-(phenylmethoxymethyl)-3-prop-2-enyloxolane-2-thione
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(2S,6S)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(phenylmethoxy)-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of 3,6-bis(phenylmethoxy)-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 134952985) is 3,6-bis(phenylmethoxy)-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 3,6-bis(phenylmethoxy)-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 3,6-bis(phenylmethoxy)-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is C=CCC1CC2OC1c1c(OCc3ccccc3)ccc(OCc3ccccc3)c12.
What is the InChIKey of 3,6-bis(phenylmethoxy)-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is RBRRSZGFTBNQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c1-2-9-21-16-24-25-22(28-17-19-10-5-3-6-11-19)14-15-23(26(25)27(21)30-24)29-18-20-12-7-4-8-13-20/h2-8,10-15,21,24,27H,1,9,16-18H2.
What are the key properties of 3,6-bis(phenylmethoxy)-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
3,6-bis(phenylmethoxy)-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 398.50 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(phenylmethoxy)-9-prop-2-enyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 134952985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).