(2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one

C25H42O4 — CID 135071933

IUPAC(2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one
SMILESCOCOC[C@@H]1C[C@H](CC=C(C)C)C(=O)[C@H](C(=O)C(C)C)[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C25H42O4/c1-17(2)10-9-13-25(7)21(15-29-16-28-8)14-20(12-11-18(3)4)24(27)22(25)23(26)19(5)6/h10-11,19-22H,9,12-16H2,1-8H3/t20-,21-,22-,25-/m0/s1
InChIKeyXOBXPDWQUDERMD-UEOMBKFZSA-N
MW406.61 g/mol
LogP5.76
Rot. Bonds11

About (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one

(2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one (PubChem CID 135071933) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one
PubChem CID135071933
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name(2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one
SMILESCOCOC[C@@H]1C[C@H](CC=C(C)C)C(=O)[C@H](C(=O)C(C)C)[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C25H42O4/c1-17(2)10-9-13-25(7)21(15-29-16-28-8)14-20(12-11-18(3)4)24(27)22(25)23(26)19(5)6/h10-11,19-22H,9,12-16H2,1-8H3/t20-,21-,22-,25-/m0/s1
InChIKeyXOBXPDWQUDERMD-UEOMBKFZSA-N
XLogP5.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one?
The IUPAC name of (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one (CID 135071933) is (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one.
What is the SMILES notation for (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one?
The canonical SMILES for (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one is COCOC[C@@H]1C[C@H](CC=C(C)C)C(=O)[C@H](C(=O)C(C)C)[C@@]1(C)CCC=C(C)C.
What is the InChIKey of (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one?
The InChIKey is XOBXPDWQUDERMD-UEOMBKFZSA-N. The full InChI is InChI=1S/C25H42O4/c1-17(2)10-9-13-25(7)21(15-29-16-28-8)14-20(12-11-18(3)4)24(27)22(25)23(26)19(5)6/h10-11,19-22H,9,12-16H2,1-8H3/t20-,21-,22-,25-/m0/s1.
What are the key properties of (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one?
(2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one has a molecular weight of 406.61 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one is sourced from PubChem (CID 135071933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).