[(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate

C29H52O7 — CID 58291172

IUPAC[(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate
SMILESCC[C@@H]1OC(COC)O[C@@H]([C@@H](C)/C(C)=C(\C)[C@H](C)OC(=O)C2OC(COC)C[C@H]2CC(C)C)C1(C)C
InChIInChI=1S/C29H52O7/c1-12-24-29(8,9)27(36-25(35-24)16-32-11)20(6)18(4)19(5)21(7)33-28(30)26-22(13-17(2)3)14-23(34-26)15-31-10/h17,20-27H,12-16H2,1-11H3/b19-18+/t20-,21-,22+,23?,24-,25?,26?,27-/m0/s1
InChIKeyRSLSBBMGXZINRJ-SLAMYTEBSA-N
MW512.73 g/mol
LogP5.55
Rot. Bonds12

About [(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate

[(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate (PubChem CID 58291172) has the molecular formula C29H52O7 and a molecular weight of 512.73 g/mol. Its IUPAC name is [(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate.

Molecular Properties

Compound Name[(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate
PubChem CID58291172
Molecular FormulaC29H52O7
Molecular Weight512.73 g/mol
Exact Mass512.37
IUPAC Name[(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate
SMILESCC[C@@H]1OC(COC)O[C@@H]([C@@H](C)/C(C)=C(\C)[C@H](C)OC(=O)C2OC(COC)C[C@H]2CC(C)C)C1(C)C
InChIInChI=1S/C29H52O7/c1-12-24-29(8,9)27(36-25(35-24)16-32-11)20(6)18(4)19(5)21(7)33-28(30)26-22(13-17(2)3)14-23(34-26)15-31-10/h17,20-27H,12-16H2,1-11H3/b19-18+/t20-,21-,22+,23?,24-,25?,26?,27-/m0/s1
InChIKeyRSLSBBMGXZINRJ-SLAMYTEBSA-N
XLogP5.55
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate?
The IUPAC name of [(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate (CID 58291172) is [(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate.
What is the SMILES notation for [(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate?
The canonical SMILES for [(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate is CC[C@@H]1OC(COC)O[C@@H]([C@@H](C)/C(C)=C(\C)[C@H](C)OC(=O)C2OC(COC)C[C@H]2CC(C)C)C1(C)C.
What is the InChIKey of [(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate?
The InChIKey is RSLSBBMGXZINRJ-SLAMYTEBSA-N. The full InChI is InChI=1S/C29H52O7/c1-12-24-29(8,9)27(36-25(35-24)16-32-11)20(6)18(4)19(5)21(7)33-28(30)26-22(13-17(2)3)14-23(34-26)15-31-10/h17,20-27H,12-16H2,1-11H3/b19-18+/t20-,21-,22+,23?,24-,25?,26?,27-/m0/s1.
What are the key properties of [(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate?
[(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate has a molecular weight of 512.73 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,5S)-5-[(4S,6S)-6-ethyl-2-(methoxymethyl)-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (3R)-5-(methoxymethyl)-3-(2-methylpropyl)oxolane-2-carboxylate is sourced from PubChem (CID 58291172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).