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

C15H24O4 — CID 11471170

IUPAC(2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethyl-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]1CC
InChIInChI=1S/C15H24O4/c1-5-7-12-10(6-2)11(16)8-13(18-12)14-9-17-15(3,4)19-14/h5,7,10,12-14H,6,8-9H2,1-4H3/b7-5+/t10-,12-,13-,14-/m1/s1
InChIKeySNDVLVBIWKBHDJ-SFXWOJDMSA-N
MW268.35 g/mol
LogP2.47
Rot. Bonds3

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

(2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethyl-2-[(E)-prop-1-enyl]oxan-4-one (PubChem CID 11471170) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethyl-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-ethyl-2-[(E)-prop-1-enyl]oxan-4-one
PubChem CID11471170
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethyl-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]1CC
InChIInChI=1S/C15H24O4/c1-5-7-12-10(6-2)11(16)8-13(18-12)14-9-17-15(3,4)19-14/h5,7,10,12-14H,6,8-9H2,1-4H3/b7-5+/t10-,12-,13-,14-/m1/s1
InChIKeySNDVLVBIWKBHDJ-SFXWOJDMSA-N
XLogP2.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.47
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethyl-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-ethyl-2-[(E)-prop-1-enyl]oxan-4-one (CID 11471170) is (2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethyl-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-ethyl-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-ethyl-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]1CC.
What is the InChIKey of (2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethyl-2-[(E)-prop-1-enyl]oxan-4-one?
The InChIKey is SNDVLVBIWKBHDJ-SFXWOJDMSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-7-12-10(6-2)11(16)8-13(18-12)14-9-17-15(3,4)19-14/h5,7,10,12-14H,6,8-9H2,1-4H3/b7-5+/t10-,12-,13-,14-/m1/s1.
What are the key properties of (2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethyl-2-[(E)-prop-1-enyl]oxan-4-one?
(2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethyl-2-[(E)-prop-1-enyl]oxan-4-one has a molecular weight of 268.35 g/mol, XLogP of 2.47, 3 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-ethyl-2-[(E)-prop-1-enyl]oxan-4-one is sourced from PubChem (CID 11471170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).