[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate

C22H32O6 — CID 71545932

IUPAC[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1CC[C@@](C)([C@H]2CCC(C)=CC2=O)O[C@@]1(C)COC(C)=O
InChIInChI=1S/C22H32O6/c1-7-15(3)20(25)27-19-10-11-21(5,17-9-8-14(2)12-18(17)24)28-22(19,6)13-26-16(4)23/h7,12,17,19H,8-11,13H2,1-6H3/b15-7+/t17-,19-,21-,22-/m0/s1
InChIKeyDDEXRGZCQUNPJS-IQWLMVKHSA-N
MW392.49 g/mol
LogP3.68
Rot. Bonds5

About [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate

[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 71545932) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate
PubChem CID71545932
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1CC[C@@](C)([C@H]2CCC(C)=CC2=O)O[C@@]1(C)COC(C)=O
InChIInChI=1S/C22H32O6/c1-7-15(3)20(25)27-19-10-11-21(5,17-9-8-14(2)12-18(17)24)28-22(19,6)13-26-16(4)23/h7,12,17,19H,8-11,13H2,1-6H3/b15-7+/t17-,19-,21-,22-/m0/s1
InChIKeyDDEXRGZCQUNPJS-IQWLMVKHSA-N
XLogP3.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate (CID 71545932) is [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1CC[C@@](C)([C@H]2CCC(C)=CC2=O)O[C@@]1(C)COC(C)=O.
What is the InChIKey of [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate?
The InChIKey is DDEXRGZCQUNPJS-IQWLMVKHSA-N. The full InChI is InChI=1S/C22H32O6/c1-7-15(3)20(25)27-19-10-11-21(5,17-9-8-14(2)12-18(17)24)28-22(19,6)13-26-16(4)23/h7,12,17,19H,8-11,13H2,1-6H3/b15-7+/t17-,19-,21-,22-/m0/s1.
What are the key properties of [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate?
[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 392.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]oxan-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 71545932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).