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

C25H44O5 — CID 22869663

IUPAC[1-[(E,2S)-7-ethyl-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] methyl carbonate
SMILESCCC(CC)(CC/C=C/[C@H](C)C1CCC2C(OC(=O)OC)CCCC21C)OCOC
InChIInChI=1S/C25H44O5/c1-7-25(8-2,29-18-27-5)17-10-9-12-19(3)20-14-15-21-22(30-23(26)28-6)13-11-16-24(20,21)4/h9,12,19-22H,7-8,10-11,13-18H2,1-6H3/b12-9+/t19-,20?,21?,22?,24?/m0/s1
InChIKeyMWEODAZWFSAIMH-QRSHXDHGSA-N
MW424.62 g/mol
LogP6.51
Rot. Bonds11

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

[1-[(E,2S)-7-ethyl-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] methyl carbonate (PubChem CID 22869663) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is [1-[(E,2S)-7-ethyl-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] methyl carbonate.

Molecular Properties

Compound Name[1-[(E,2S)-7-ethyl-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] methyl carbonate
PubChem CID22869663
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name[1-[(E,2S)-7-ethyl-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] methyl carbonate
SMILESCCC(CC)(CC/C=C/[C@H](C)C1CCC2C(OC(=O)OC)CCCC21C)OCOC
InChIInChI=1S/C25H44O5/c1-7-25(8-2,29-18-27-5)17-10-9-12-19(3)20-14-15-21-22(30-23(26)28-6)13-11-16-24(20,21)4/h9,12,19-22H,7-8,10-11,13-18H2,1-6H3/b12-9+/t19-,20?,21?,22?,24?/m0/s1
InChIKeyMWEODAZWFSAIMH-QRSHXDHGSA-N
XLogP6.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [1-[(E,2S)-7-ethyl-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] methyl carbonate?
The IUPAC name of [1-[(E,2S)-7-ethyl-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] methyl carbonate (CID 22869663) is [1-[(E,2S)-7-ethyl-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] methyl carbonate.
What is the SMILES notation for [1-[(E,2S)-7-ethyl-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] methyl carbonate?
The canonical SMILES for [1-[(E,2S)-7-ethyl-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] methyl carbonate is CCC(CC)(CC/C=C/[C@H](C)C1CCC2C(OC(=O)OC)CCCC21C)OCOC.
What is the InChIKey of [1-[(E,2S)-7-ethyl-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] methyl carbonate?
The InChIKey is MWEODAZWFSAIMH-QRSHXDHGSA-N. The full InChI is InChI=1S/C25H44O5/c1-7-25(8-2,29-18-27-5)17-10-9-12-19(3)20-14-15-21-22(30-23(26)28-6)13-11-16-24(20,21)4/h9,12,19-22H,7-8,10-11,13-18H2,1-6H3/b12-9+/t19-,20?,21?,22?,24?/m0/s1.
What are the key properties of [1-[(E,2S)-7-ethyl-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] methyl carbonate?
[1-[(E,2S)-7-ethyl-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] methyl carbonate has a molecular weight of 424.62 g/mol, XLogP of 6.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E,2S)-7-ethyl-7-(methoxymethoxy)non-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] methyl carbonate is sourced from PubChem (CID 22869663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).