[(E,2S)-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 22869662

IUPAC[(E,2S)-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)(CC/C=C/[C@](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/b17-10+/t20?,21?,22?,25?,26-/m0/s1
InChIKeyQRGKXKSJNVICSI-JUBARQAOSA-N
MW498.66 g/mol
LogP6.41
Rot. Bonds12

About [(E,2S)-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

[(E,2S)-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 22869662) has the molecular formula C27H46O8 and a molecular weight of 498.66 g/mol. Its IUPAC name is [(E,2S)-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[(E,2S)-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 CID22869662
Molecular FormulaC27H46O8
Molecular Weight498.66 g/mol
Exact Mass498.32
IUPAC Name[(E,2S)-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)(CC/C=C/[C@](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/b17-10+/t20?,21?,22?,25?,26-/m0/s1
InChIKeyQRGKXKSJNVICSI-JUBARQAOSA-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 [(E,2S)-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 [(E,2S)-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 22869662) is [(E,2S)-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 [(E,2S)-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 [(E,2S)-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)(CC/C=C/[C@](C)(OC(=O)OC)C1CCC2C(OC(=O)OC)CCCC21C)OCOC.
What is the InChIKey of [(E,2S)-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-JUBARQAOSA-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/b17-10+/t20?,21?,22?,25?,26-/m0/s1.
What are the key properties of [(E,2S)-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?
[(E,2S)-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 [(E,2S)-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 22869662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).