methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate

C17H30O4 — CID 11162332

IUPACmethyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate
SMILESC=C[C@@H](C)CC[C@H]1OC(C)(C)O[C@H]([C@@H](C)C(=O)OC)[C@H]1C
InChIInChI=1S/C17H30O4/c1-8-11(2)9-10-14-12(3)15(13(4)16(18)19-7)21-17(5,6)20-14/h8,11-15H,1,9-10H2,2-7H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyIPKWURCUQNSVCK-KHMAMNHCSA-N
MW298.42 g/mol
LogP3.55
Rot. Bonds6

About methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate

methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate (PubChem CID 11162332) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate
PubChem CID11162332
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namemethyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate
SMILESC=C[C@@H](C)CC[C@H]1OC(C)(C)O[C@H]([C@@H](C)C(=O)OC)[C@H]1C
InChIInChI=1S/C17H30O4/c1-8-11(2)9-10-14-12(3)15(13(4)16(18)19-7)21-17(5,6)20-14/h8,11-15H,1,9-10H2,2-7H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyIPKWURCUQNSVCK-KHMAMNHCSA-N
XLogP3.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate
CID 174629904
(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one
CID 10914782
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 44254187
(1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
CID 101244648
ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate
CID 134855285
(Z,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadec-8-enoic acid
CID 134990750
2-[(2S,4S,5S,6S)-4-(methoxymethoxy)-5-methyl-6-prop-2-enyloxan-2-yl]-1-[(1R,2R)-2-methylcyclopropyl]ethanone
CID 145945180
methyl (Z,2S,3S,5S)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-13-enoate
CID 13817954
3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one
CID 14852562
2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid
CID 18639598
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid
CID 18639599
(3R,4R)-3-hexyl-4-[2-(oxan-2-yloxy)hex-5-enyl]oxetan-2-one
CID 18639611

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate (CID 11162332) is methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate is C=C[C@@H](C)CC[C@H]1OC(C)(C)O[C@H]([C@@H](C)C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate?
The InChIKey is IPKWURCUQNSVCK-KHMAMNHCSA-N. The full InChI is InChI=1S/C17H30O4/c1-8-11(2)9-10-14-12(3)15(13(4)16(18)19-7)21-17(5,6)20-14/h8,11-15H,1,9-10H2,2-7H3/t11-,12+,13-,14-,15+/m1/s1.
What are the key properties of methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate?
methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate has a molecular weight of 298.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate is sourced from PubChem (CID 11162332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).