methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate

C22H40O4 — CID 11595797

IUPACmethyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate
SMILESCC/C=C/C(CC)CC(C)C[C@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C22H40O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,17-20H,7-10,13-16H2,1-6H3/b12-11+/t17?,18?,19-,20-,22+/m0/s1
InChIKeyQRDHVGGKSGYWJG-VKUUSHOMSA-N
MW368.56 g/mol
LogP5.85
Rot. Bonds11

About methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate

methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate (PubChem CID 11595797) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate
PubChem CID11595797
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namemethyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate
SMILESCC/C=C/C(CC)CC(C)C[C@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C22H40O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,17-20H,7-10,13-16H2,1-6H3/b12-11+/t17?,18?,19-,20-,22+/m0/s1
InChIKeyQRDHVGGKSGYWJG-VKUUSHOMSA-N
XLogP5.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate (CID 11595797) is methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate is CC/C=C/C(CC)CC(C)C[C@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate?
The InChIKey is QRDHVGGKSGYWJG-VKUUSHOMSA-N. The full InChI is InChI=1S/C22H40O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,17-20H,7-10,13-16H2,1-6H3/b12-11+/t17?,18?,19-,20-,22+/m0/s1.
What are the key properties of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate?
methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate has a molecular weight of 368.56 g/mol, XLogP of 5.85, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]dioxan-3-yl]acetate is sourced from PubChem (CID 11595797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).