[7-ethyl-2-(4-methoxycarbonyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-7-(methoxymethoxy)non-3-en-2-yl] methyl carbonate

C27H46O8 — CID 57091692

IUPAC[7-ethyl-2-(4-methoxycarbonyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-7-(methoxymethoxy)non-3-en-2-yl] methyl carbonate
SMILESCCC(CC)(CCC=CC(C)(OC(=O)OC)C1CCC2C(OC(=O)OC)CCCC21C)OCOC
InChIInChI=1S/C27H46O8/c1-8-27(9-2,33-19-30-5)18-11-10-17-26(4,35-24(29)32-7)22-15-14-20-21(34-23(28)31-6)13-12-16-25(20,22)3/h10,17,20-22H,8-9,11-16,18-19H2,1-7H3
InChIKeyQRGKXKSJNVICSI-UHFFFAOYSA-N
MW498.66 g/mol
LogP6.41
Rot. Bonds12

About [7-ethyl-2-(4-methoxycarbonyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-7-(methoxymethoxy)non-3-en-2-yl] methyl carbonate

[7-ethyl-2-(4-methoxycarbonyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-7-(methoxymethoxy)non-3-en-2-yl] methyl carbonate (PubChem CID 57091692) has the molecular formula C27H46O8 and a molecular weight of 498.66 g/mol. Its IUPAC name is [7-ethyl-2-(4-methoxycarbonyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-7-(methoxymethoxy)non-3-en-2-yl] methyl carbonate.

Molecular Properties

Compound Name[7-ethyl-2-(4-methoxycarbonyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-7-(methoxymethoxy)non-3-en-2-yl] methyl carbonate
PubChem CID57091692
Molecular FormulaC27H46O8
Molecular Weight498.66 g/mol
Exact Mass498.32
IUPAC Name[7-ethyl-2-(4-methoxycarbonyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-7-(methoxymethoxy)non-3-en-2-yl] methyl carbonate
SMILESCCC(CC)(CCC=CC(C)(OC(=O)OC)C1CCC2C(OC(=O)OC)CCCC21C)OCOC
InChIInChI=1S/C27H46O8/c1-8-27(9-2,33-19-30-5)18-11-10-17-26(4,35-24(29)32-7)22-15-14-20-21(34-23(28)31-6)13-12-16-25(20,22)3/h10,17,20-22H,8-9,11-16,18-19H2,1-7H3
InChIKeyQRGKXKSJNVICSI-UHFFFAOYSA-N
XLogP6.41
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-ethyl-2-(4-methoxycarbonyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-7-(methoxymethoxy)non-3-en-2-yl] methyl carbonate?
The IUPAC name of [7-ethyl-2-(4-methoxycarbonyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-7-(methoxymethoxy)non-3-en-2-yl] methyl carbonate (CID 57091692) is [7-ethyl-2-(4-methoxycarbonyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-7-(methoxymethoxy)non-3-en-2-yl] methyl carbonate.
What is the SMILES notation for [7-ethyl-2-(4-methoxycarbonyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-7-(methoxymethoxy)non-3-en-2-yl] methyl carbonate?
The canonical SMILES for [7-ethyl-2-(4-methoxycarbonyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-7-(methoxymethoxy)non-3-en-2-yl] methyl carbonate is CCC(CC)(CCC=CC(C)(OC(=O)OC)C1CCC2C(OC(=O)OC)CCCC21C)OCOC.
What is the InChIKey of [7-ethyl-2-(4-methoxycarbonyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-7-(methoxymethoxy)non-3-en-2-yl] methyl carbonate?
The InChIKey is QRGKXKSJNVICSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O8/c1-8-27(9-2,33-19-30-5)18-11-10-17-26(4,35-24(29)32-7)22-15-14-20-21(34-23(28)31-6)13-12-16-25(20,22)3/h10,17,20-22H,8-9,11-16,18-19H2,1-7H3.
What are the key properties of [7-ethyl-2-(4-methoxycarbonyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-7-(methoxymethoxy)non-3-en-2-yl] methyl carbonate?
[7-ethyl-2-(4-methoxycarbonyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-7-(methoxymethoxy)non-3-en-2-yl] methyl carbonate has a molecular weight of 498.66 g/mol, XLogP of 6.41, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-ethyl-2-(4-methoxycarbonyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-7-(methoxymethoxy)non-3-en-2-yl] methyl carbonate is sourced from PubChem (CID 57091692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).