(1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione

C30H42O6 — CID 143024841

IUPAC(1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione
SMILESC=C(C)CC(/C=C/C1OC2CC(=O)CC(=C)CC(C)CC3CC=C[C@@H](C/C=C\C(=O)OC1C2)O3)OC
InChIInChI=1S/C30H42O6/c1-20(2)14-25(33-5)12-13-28-29-19-27(35-28)18-23(31)16-21(3)15-22(4)17-26-10-6-8-24(34-26)9-7-11-30(32)36-29/h6-8,11-13,22,24-29H,1,3,9-10,14-19H2,2,4-5H3/b11-7-,13-12+/t22?,24-,25?,26?,27?,28?,29?/m0/s1
InChIKeyFSKQBLCNCWBPFC-ACVATWDVSA-N
MW498.66 g/mol
LogP5.59
Rot. Bonds5

About (1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione

(1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione (PubChem CID 143024841) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is (1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione.

Molecular Properties

Compound Name(1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione
PubChem CID143024841
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name(1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione
SMILESC=C(C)CC(/C=C/C1OC2CC(=O)CC(=C)CC(C)CC3CC=C[C@@H](C/C=C\C(=O)OC1C2)O3)OC
InChIInChI=1S/C30H42O6/c1-20(2)14-25(33-5)12-13-28-29-19-27(35-28)18-23(31)16-21(3)15-22(4)17-26-10-6-8-24(34-26)9-7-11-30(32)36-29/h6-8,11-13,22,24-29H,1,3,9-10,14-19H2,2,4-5H3/b11-7-,13-12+/t22?,24-,25?,26?,27?,28?,29?/m0/s1
InChIKeyFSKQBLCNCWBPFC-ACVATWDVSA-N
XLogP5.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione?
The IUPAC name of (1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione (CID 143024841) is (1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione.
What is the SMILES notation for (1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione?
The canonical SMILES for (1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione is C=C(C)CC(/C=C/C1OC2CC(=O)CC(=C)CC(C)CC3CC=C[C@@H](C/C=C\C(=O)OC1C2)O3)OC.
What is the InChIKey of (1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione?
The InChIKey is FSKQBLCNCWBPFC-ACVATWDVSA-N. The full InChI is InChI=1S/C30H42O6/c1-20(2)14-25(33-5)12-13-28-29-19-27(35-28)18-23(31)16-21(3)15-22(4)17-26-10-6-8-24(34-26)9-7-11-30(32)36-29/h6-8,11-13,22,24-29H,1,3,9-10,14-19H2,2,4-5H3/b11-7-,13-12+/t22?,24-,25?,26?,27?,28?,29?/m0/s1.
What are the key properties of (1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione?
(1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione has a molecular weight of 498.66 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione is sourced from PubChem (CID 143024841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).