(4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane

C13H17ClO3 — CID 141385220

IUPAC(4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane
SMILESCO[C@H]1OC(C)(C)O[C@H]1Cc1ccccc1Cl
InChIInChI=1S/C13H17ClO3/c1-13(2)16-11(12(15-3)17-13)8-9-6-4-5-7-10(9)14/h4-7,11-12H,8H2,1-3H3/t11-,12-/m0/s1
InChIKeyNPWTXSHWXSBJAY-RYUDHWBXSA-N
MW256.73 g/mol
LogP3.01
Rot. Bonds3

About (4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane

(4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane (PubChem CID 141385220) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is (4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane
PubChem CID141385220
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name(4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane
SMILESCO[C@H]1OC(C)(C)O[C@H]1Cc1ccccc1Cl
InChIInChI=1S/C13H17ClO3/c1-13(2)16-11(12(15-3)17-13)8-9-6-4-5-7-10(9)14/h4-7,11-12H,8H2,1-3H3/t11-,12-/m0/s1
InChIKeyNPWTXSHWXSBJAY-RYUDHWBXSA-N
XLogP3.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane
CID 135359351
2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate
CID 118379186
4-[(2-chlorophenyl)methyl]-2,2-diethyl-5-methyl-1,3-dioxolane
CID 118279079
methyl (3R)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 163741003
[(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol
CID 118379052
(3R,4R,5R)-4-[(2-chlorophenyl)methoxy]-5-ethyl-2-methoxyoxolan-3-ol
CID 154202641
(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-2,2-dimethyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825519
(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 13454063
[(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate
CID 118151907
2-[(2,3-dichlorophenyl)methyl]-3-methyloxirane
CID 151472079
4-[(2-chlorophenyl)methyl]-2,2-diethyl-1,3-dioxolane
CID 158961736
(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825420

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane (CID 141385220) is (4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane is CO[C@H]1OC(C)(C)O[C@H]1Cc1ccccc1Cl.
What is the InChIKey of (4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane?
The InChIKey is NPWTXSHWXSBJAY-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-13(2)16-11(12(15-3)17-13)8-9-6-4-5-7-10(9)14/h4-7,11-12H,8H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane?
(4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane has a molecular weight of 256.73 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 141385220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).