(1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene

C26H32O6 — CID 163190385

IUPAC(1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene
SMILESCOc1cc(OC)c([C@H]2/C=C\CC/C=C\[C@H]2c2cc(OC)c(OC)cc2OC)cc1OC
InChIInChI=1S/C26H32O6/c1-27-21-15-25(31-5)23(29-3)13-19(21)17-11-9-7-8-10-12-18(17)20-14-24(30-4)26(32-6)16-22(20)28-2/h9-18H,7-8H2,1-6H3/b11-9-,12-10-/t17-,18+
InChIKeyJWIMEQBYSVVARU-LMHGVARYSA-N
MW440.54 g/mol
LogP5.51
Rot. Bonds8

About (1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene

(1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene (PubChem CID 163190385) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is (1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene.

Molecular Properties

Compound Name(1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene
PubChem CID163190385
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name(1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene
SMILESCOc1cc(OC)c([C@H]2/C=C\CC/C=C\[C@H]2c2cc(OC)c(OC)cc2OC)cc1OC
InChIInChI=1S/C26H32O6/c1-27-21-15-25(31-5)23(29-3)13-19(21)17-11-9-7-8-10-12-18(17)20-14-24(30-4)26(32-6)16-22(20)28-2/h9-18H,7-8H2,1-6H3/b11-9-,12-10-/t17-,18+
InChIKeyJWIMEQBYSVVARU-LMHGVARYSA-N
XLogP5.51
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene with MolForge

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Related Compounds

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1-[2-(2,4,5-trimethoxyphenyl)cyclopropyl]ethanone
CID 43150256
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
3-(2,4,5-trimethoxyphenyl)cyclohexan-1-one
CID 83554775
2-(2,4,5-trimethoxyphenyl)azepane
CID 62543409
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4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine
CID 173049357

Frequently Asked Questions

What is the IUPAC name of (1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene?
The IUPAC name of (1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene (CID 163190385) is (1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene.
What is the SMILES notation for (1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene?
The canonical SMILES for (1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene is COc1cc(OC)c([C@H]2/C=C\CC/C=C\[C@H]2c2cc(OC)c(OC)cc2OC)cc1OC.
What is the InChIKey of (1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene?
The InChIKey is JWIMEQBYSVVARU-LMHGVARYSA-N. The full InChI is InChI=1S/C26H32O6/c1-27-21-15-25(31-5)23(29-3)13-19(21)17-11-9-7-8-10-12-18(17)20-14-24(30-4)26(32-6)16-22(20)28-2/h9-18H,7-8H2,1-6H3/b11-9-,12-10-/t17-,18+.
What are the key properties of (1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene?
(1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene has a molecular weight of 440.54 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene is sourced from PubChem (CID 163190385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).