(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one

C20H34O4 — CID 11336684

IUPAC(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one
SMILESCCCCCCCCC[C@]1([C@@H]2COC(C)(C)O2)CC=C(C)C(=O)O1
InChIInChI=1S/C20H34O4/c1-5-6-7-8-9-10-11-13-20(14-12-16(2)18(21)24-20)17-15-22-19(3,4)23-17/h12,17H,5-11,13-15H2,1-4H3/t17-,20+/m0/s1
InChIKeyLDNUZWLWDUADCV-FXAWDEMLSA-N
MW338.49 g/mol
LogP4.91
Rot. Bonds9

About (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one

(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one (PubChem CID 11336684) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one
PubChem CID11336684
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one
SMILESCCCCCCCCC[C@]1([C@@H]2COC(C)(C)O2)CC=C(C)C(=O)O1
InChIInChI=1S/C20H34O4/c1-5-6-7-8-9-10-11-13-20(14-12-16(2)18(21)24-20)17-15-22-19(3,4)23-17/h12,17H,5-11,13-15H2,1-4H3/t17-,20+/m0/s1
InChIKeyLDNUZWLWDUADCV-FXAWDEMLSA-N
XLogP4.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,3R,8S,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
CID 101138863
[(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
CID 101138864
amphidinolide X
CID 10895617
(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
[(1S,2R,3S,8R,10E,14S,15R)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
CID 11732818
ethyl (Z)-3-[(2R,3R,4R,5S)-3,4-diacetyloxy-2,4,5-trimethyloxolan-2-yl]-2-methylprop-2-enoate
CID 5471938
[(1S,2R,3S,8S,10E,14S,15R)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
CID 10906190
ethyl (3aR,5Z,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate
CID 11268895
ethyl (E)-3-[(2S,4R,5S)-5-[(E)-9-hydroxy-3-methylnon-3-en-7-ynyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate
CID 11361830
ethyl (1S,2R,4E,7E,11R,12S)-2,12-bis(methoxymethoxy)-2,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-4,7-diene-5-carboxylate
CID 16126582
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134836689
(4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione
CID 134839135

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one?
The IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one (CID 11336684) is (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one.
What is the SMILES notation for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one?
The canonical SMILES for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one is CCCCCCCCC[C@]1([C@@H]2COC(C)(C)O2)CC=C(C)C(=O)O1.
What is the InChIKey of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one?
The InChIKey is LDNUZWLWDUADCV-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H34O4/c1-5-6-7-8-9-10-11-13-20(14-12-16(2)18(21)24-20)17-15-22-19(3,4)23-17/h12,17H,5-11,13-15H2,1-4H3/t17-,20+/m0/s1.
What are the key properties of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one?
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one has a molecular weight of 338.49 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one is sourced from PubChem (CID 11336684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).