(2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one

C14H22O4 — CID 11172832

IUPAC(2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one
SMILESC/C=C/[C@H]1O[C@@H]([C@H]2COC(C)(C)O2)CC(=O)[C@H]1C
InChIInChI=1S/C14H22O4/c1-5-6-11-9(2)10(15)7-12(17-11)13-8-16-14(3,4)18-13/h5-6,9,11-13H,7-8H2,1-4H3/b6-5+/t9-,11-,12-,13-/m1/s1
InChIKeyRGFLHMWXOJBWLX-WHACIMKNSA-N
MW254.33 g/mol
LogP2.08
Rot. Bonds2

About (2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one

(2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one (PubChem CID 11172832) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one.

Molecular Properties

Compound Name(2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one
PubChem CID11172832
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one
SMILESC/C=C/[C@H]1O[C@@H]([C@H]2COC(C)(C)O2)CC(=O)[C@H]1C
InChIInChI=1S/C14H22O4/c1-5-6-11-9(2)10(15)7-12(17-11)13-8-16-14(3,4)18-13/h5-6,9,11-13H,7-8H2,1-4H3/b6-5+/t9-,11-,12-,13-/m1/s1
InChIKeyRGFLHMWXOJBWLX-WHACIMKNSA-N
XLogP2.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyloxan-4-one
CID 10955259
(2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one
CID 134850273
(1S,2R,4S,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 102330875
(1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 102330877
(1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 59562738
(1'S,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 70665872
[(E)-3-methyl-5-[(2S,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate
CID 10994435
[(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate
CID 11113574
(2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethyl-2-[(E)-prop-1-enyl]oxan-4-one
CID 11196446
(2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one
CID 11277531
(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one
CID 11311005
(2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one
CID 11323527

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one?
The IUPAC name of (2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one (CID 11172832) is (2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one.
What is the SMILES notation for (2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one?
The canonical SMILES for (2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one is C/C=C/[C@H]1O[C@@H]([C@H]2COC(C)(C)O2)CC(=O)[C@H]1C.
What is the InChIKey of (2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one?
The InChIKey is RGFLHMWXOJBWLX-WHACIMKNSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-6-11-9(2)10(15)7-12(17-11)13-8-16-14(3,4)18-13/h5-6,9,11-13H,7-8H2,1-4H3/b6-5+/t9-,11-,12-,13-/m1/s1.
What are the key properties of (2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one?
(2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one has a molecular weight of 254.33 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one is sourced from PubChem (CID 11172832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).