(1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene

C19H30O6 — CID 130385939

IUPAC(1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene
SMILESCOC(CCCCC/C=C\[C@]12OC(C)(C)O[C@@H]1[C@@H]1C=C[C@H]2OO1)OC
InChIInChI=1S/C19H30O6/c1-18(2)22-17-14-11-12-15(24-23-14)19(17,25-18)13-9-7-5-6-8-10-16(20-3)21-4/h9,11-17H,5-8,10H2,1-4H3/b13-9-/t14-,15+,17+,19+/m0/s1
InChIKeySBZYXFSLNJTTCO-FPEBOCRZSA-N
MW354.44 g/mol
LogP3.27
Rot. Bonds9

About (1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene

(1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene (PubChem CID 130385939) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is (1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene.

Molecular Properties

Compound Name(1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene
PubChem CID130385939
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name(1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene
SMILESCOC(CCCCC/C=C\[C@]12OC(C)(C)O[C@@H]1[C@@H]1C=C[C@H]2OO1)OC
InChIInChI=1S/C19H30O6/c1-18(2)22-17-14-11-12-15(24-23-14)19(17,25-18)13-9-7-5-6-8-10-16(20-3)21-4/h9,11-17H,5-8,10H2,1-4H3/b13-9-/t14-,15+,17+,19+/m0/s1
InChIKeySBZYXFSLNJTTCO-FPEBOCRZSA-N
XLogP3.27
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene with MolForge

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Related Compounds

(Z)-16,16-dimethoxyhexadec-7-ene
CID 6438015
1,13,13-trimethoxy-1-(1,13,13-trimethoxytridec-2-enoxy)tridec-2-ene
CID 162350366
1-chloro-11,11-dimethoxyundec-4-ene
CID 165174939
(E)-1-iodo-15,15-dimethoxypentadec-3-ene
CID 163205538
(E)-17,17-dimethoxyheptadec-3-en-1-ol
CID 163205461
(Z)-1-bromo-18,18-dimethoxyoctadec-3-ene
CID 163205986
(E)-1-bromo-16,16-dimethoxyhexadec-3-ene
CID 163205542
12,12-dimethoxydodeca-3,5-diene
CID 168861657
(3E)-17,17-dimethoxyheptadeca-1,3-diene
CID 163205429
15,15-dimethoxypentadeca-3,5-diene
CID 168861653
(3E)-13,13-dimethoxytrideca-1,3-diene
CID 13111838
(3Z)-10,10-dimethoxydeca-1,3-diene
CID 163205940

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene?
The IUPAC name of (1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene (CID 130385939) is (1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene.
What is the SMILES notation for (1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene?
The canonical SMILES for (1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene is COC(CCCCC/C=C\[C@]12OC(C)(C)O[C@@H]1[C@@H]1C=C[C@H]2OO1)OC.
What is the InChIKey of (1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene?
The InChIKey is SBZYXFSLNJTTCO-FPEBOCRZSA-N. The full InChI is InChI=1S/C19H30O6/c1-18(2)22-17-14-11-12-15(24-23-14)19(17,25-18)13-9-7-5-6-8-10-16(20-3)21-4/h9,11-17H,5-8,10H2,1-4H3/b13-9-/t14-,15+,17+,19+/m0/s1.
What are the key properties of (1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene?
(1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene has a molecular weight of 354.44 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-2-[(Z)-8,8-dimethoxyoct-1-enyl]-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene is sourced from PubChem (CID 130385939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).