(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran

C21H38O3 — CID 11393607

IUPAC(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran
SMILESCCCCCCCCCCC[C@]1([C@@H]2COC(C)(C)O2)CC=CCO1
InChIInChI=1S/C21H38O3/c1-4-5-6-7-8-9-10-11-12-15-21(16-13-14-17-22-21)19-18-23-20(2,3)24-19/h13-14,19H,4-12,15-18H2,1-3H3/t19-,21+/m0/s1
InChIKeyHLJOYSMCJRQPQU-PZJWPPBQSA-N
MW338.53 g/mol
LogP5.77
Rot. Bonds11

About (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran

(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran (PubChem CID 11393607) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran.

Molecular Properties

Compound Name(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran
PubChem CID11393607
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran
SMILESCCCCCCCCCCC[C@]1([C@@H]2COC(C)(C)O2)CC=CCO1
InChIInChI=1S/C21H38O3/c1-4-5-6-7-8-9-10-11-12-15-21(16-13-14-17-22-21)19-18-23-20(2,3)24-19/h13-14,19H,4-12,15-18H2,1-3H3/t19-,21+/m0/s1
InChIKeyHLJOYSMCJRQPQU-PZJWPPBQSA-N
XLogP5.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 57393071
(3aS,9aS)-2-methyl-2-prop-2-enoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 57393072
2-methyl-2-[(4R)-4-methylcyclohexen-1-yl]-1,3-dioxolane
CID 139467954
(2R,6S,9E,11S)-6-butyl-7,7,11-trimethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-dien-4-one
CID 11001673
(4S,5S)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-2,2-dimethyl-4-(2-methylpent-4-en-2-yl)-1,3-dioxolane
CID 15479484
(3R)-3-methyl-3-[[(2R,6R)-4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-1,4-dioxaspiro[4.5]decane
CID 25111177
(3R)-3-methyl-3-[[(2R,6S)-4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-1,4-dioxaspiro[4.5]decane
CID 25111178
(2S,6S,9Z)-6-butyl-4,4,7,7,11-pentamethyl-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),9-diene
CID 101185909
(4S,5R)-4-butyl-5-[(6R)-6-ethenyl-6-methylcyclohexen-1-yl]-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one
CID 135066801
(4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one
CID 135072249
(4S)-2,2-dimethyl-4-[(4R)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane
CID 11314170
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one
CID 11336684

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran?
The IUPAC name of (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran (CID 11393607) is (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran.
What is the SMILES notation for (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran?
The canonical SMILES for (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran is CCCCCCCCCCC[C@]1([C@@H]2COC(C)(C)O2)CC=CCO1.
What is the InChIKey of (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran?
The InChIKey is HLJOYSMCJRQPQU-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H38O3/c1-4-5-6-7-8-9-10-11-12-15-21(16-13-14-17-22-21)19-18-23-20(2,3)24-19/h13-14,19H,4-12,15-18H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran?
(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran has a molecular weight of 338.53 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyl-2,5-dihydropyran is sourced from PubChem (CID 11393607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).