(2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one

C15H24Cl2O5 — CID 174619022

IUPAC(2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one
SMILESCC1(C)OCC([C@H](CCl)C(=O)[C@@H](CCl)C2COC(C)(C)O2)O1
InChIInChI=1S/C15H24Cl2O5/c1-14(2)19-7-11(21-14)9(5-16)13(18)10(6-17)12-8-20-15(3,4)22-12/h9-12H,5-8H2,1-4H3/t9-,10-,11?,12?/m0/s1
InChIKeyASVOJAWBMRQRSA-JYBOHDQNSA-N
MW355.26 g/mol
LogP2.57
Rot. Bonds6

About (2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one

(2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one (PubChem CID 174619022) has the molecular formula C15H24Cl2O5 and a molecular weight of 355.26 g/mol. Its IUPAC name is (2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one.

Molecular Properties

Compound Name(2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one
PubChem CID174619022
Molecular FormulaC15H24Cl2O5
Molecular Weight355.26 g/mol
Exact Mass354.10
IUPAC Name(2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one
SMILESCC1(C)OCC([C@H](CCl)C(=O)[C@@H](CCl)C2COC(C)(C)O2)O1
InChIInChI=1S/C15H24Cl2O5/c1-14(2)19-7-11(21-14)9(5-16)13(18)10(6-17)12-8-20-15(3,4)22-12/h9-12H,5-8H2,1-4H3/t9-,10-,11?,12?/m0/s1
InChIKeyASVOJAWBMRQRSA-JYBOHDQNSA-N
XLogP2.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate
CID 176887438
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 68974036
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetamide
CID 13388534
[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
CID 67908646
4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one
CID 101217854
4-[(1R)-1-chloroethyl]-2,2-dimethyl-1,3-dioxolane
CID 130925842
methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate
CID 102288291
(4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1,1-dimethoxybutan-2-one
CID 13293632

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one?
The IUPAC name of (2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one (CID 174619022) is (2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one.
What is the SMILES notation for (2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one?
The canonical SMILES for (2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one is CC1(C)OCC([C@H](CCl)C(=O)[C@@H](CCl)C2COC(C)(C)O2)O1.
What is the InChIKey of (2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one?
The InChIKey is ASVOJAWBMRQRSA-JYBOHDQNSA-N. The full InChI is InChI=1S/C15H24Cl2O5/c1-14(2)19-7-11(21-14)9(5-16)13(18)10(6-17)12-8-20-15(3,4)22-12/h9-12H,5-8H2,1-4H3/t9-,10-,11?,12?/m0/s1.
What are the key properties of (2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one?
(2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one has a molecular weight of 355.26 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1,5-dichloro-2,4-bis(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-3-one is sourced from PubChem (CID 174619022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).