1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

C26H24O2 — CID 15148301

IUPAC1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESC/C=C(\C)C12c3ccccc3C(c3ccccc31)c1c(OC)ccc(OC)c12
InChIInChI=1S/C26H24O2/c1-5-16(2)26-19-12-8-6-10-17(19)23(18-11-7-9-13-20(18)26)24-21(27-3)14-15-22(28-4)25(24)26/h5-15,23H,1-4H3/b16-5+
InChIKeyXXFMQDODBZJWHJ-FZSIALSZSA-N
MW368.48 g/mol
LogP5.81
Rot. Bonds3

About 1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (PubChem CID 15148301) has the molecular formula C26H24O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
PubChem CID15148301
Molecular FormulaC26H24O2
Molecular Weight368.48 g/mol
Exact Mass368.18
IUPAC Name1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESC/C=C(\C)C12c3ccccc3C(c3ccccc31)c1c(OC)ccc(OC)c12
InChIInChI=1S/C26H24O2/c1-5-16(2)26-19-12-8-6-10-17(19)23(18-11-7-9-13-20(18)26)24-21(27-3)14-15-22(28-4)25(24)26/h5-15,23H,1-4H3/b16-5+
InChIKeyXXFMQDODBZJWHJ-FZSIALSZSA-N
XLogP5.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene with MolForge

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Related Compounds

1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 15498245
13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene
CID 14811251
10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol
CID 132777321
2-methoxy-7-phenylbicyclo[4.1.0]hepta-1(6),2,4-triene
CID 174806926
1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 15362649
1,8-dimethoxy-9,10-dihydroanthracene-9,10-diol
CID 12651971
(7S,8R)-2-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7,8-diol
CID 12996468
1-[(1R,8R)-3,6-dimethoxy-15-prop-1-en-2-yl-15-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl]ethanone
CID 98162438
2-[2-(4-methoxy-10,10-dimethyl-9H-anthracen-9-yl)phenyl]propan-2-ol
CID 12596242
2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile
CID 2751882
[6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate
CID 11456792
2-[(1S,8R)-6-(dicyanomethylidene)-10,13-dimethoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaenylidene]propanedinitrile
CID 11868553

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (CID 15148301) is 1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is C/C=C(\C)C12c3ccccc3C(c3ccccc31)c1c(OC)ccc(OC)c12.
What is the InChIKey of 1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The InChIKey is XXFMQDODBZJWHJ-FZSIALSZSA-N. The full InChI is InChI=1S/C26H24O2/c1-5-16(2)26-19-12-8-6-10-17(19)23(18-11-7-9-13-20(18)26)24-21(27-3)14-15-22(28-4)25(24)26/h5-15,23H,1-4H3/b16-5+.
What are the key properties of 1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene has a molecular weight of 368.48 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 15148301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).