[(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C14H19ClO5 — CID 101264198

IUPAC[(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=C(CCl)C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C14H19ClO5/c1-9(7-15)6-12-4-5-13(19-11(3)17)14(20-12)8-18-10(2)16/h4-5,12-14H,1,6-8H2,2-3H3/t12-,13-,14+/m0/s1
InChIKeyHDUHLZLFABPZSP-MELADBBJSA-N
MW302.75 g/mol
LogP1.99
Rot. Bonds6

About [(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 101264198) has the molecular formula C14H19ClO5 and a molecular weight of 302.75 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID101264198
Molecular FormulaC14H19ClO5
Molecular Weight302.75 g/mol
Exact Mass302.09
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=C(CCl)C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C14H19ClO5/c1-9(7-15)6-12-4-5-13(19-11(3)17)14(20-12)8-18-10(2)16/h4-5,12-14H,1,6-8H2,2-3H3/t12-,13-,14+/m0/s1
InChIKeyHDUHLZLFABPZSP-MELADBBJSA-N
XLogP1.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1alpha,2beta,5beta,6alpha)-5,6-Dichloro-3-cyclohexene-1,2-diyl diacetate
CID 139066847
[(3Z)-1-acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl] acetate
CID 88688180
ethyl (E)-3-[3-chloro-6-[1-(oxiran-2-ylmethoxy)ethyl]cyclohexa-1,5-dien-1-yl]prop-2-enoate
CID 144018346
(1-Acetyloxy-1-chloro-3-methylhexa-3,5-dien-2-yl) acetate
CID 173415380
[(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11033879
[(1S,4R,5R,6R)-5,6-diacetyloxy-4-chlorocyclohex-2-en-1-yl] acetate
CID 11197055
[(2R,3S)-3-acetyloxy-6-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11311697
[(2R,3S,6S)-3-acetyloxy-6-(5-chloropent-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 17754976
[(2R,3R,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101264199
[(2R,3S)-3-acetyloxy-6-(4-chlorobutyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101691204
[(2R,3S,6R)-3-acetyloxy-6-(2-methylprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101725605
[(3R,6R)-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 101748980

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 101264198) is [(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C=C(CCl)C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is HDUHLZLFABPZSP-MELADBBJSA-N. The full InChI is InChI=1S/C14H19ClO5/c1-9(7-15)6-12-4-5-13(19-11(3)17)14(20-12)8-18-10(2)16/h4-5,12-14H,1,6-8H2,2-3H3/t12-,13-,14+/m0/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 302.75 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-acetyloxy-6-[2-(chloromethyl)prop-2-enyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 101264198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).