(3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride

C14H17ClO3 — CID 125490844

IUPAC(3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride
SMILESCC1(C)C[C@@](OCc2ccccc2)(C(=O)Cl)CO1
InChIInChI=1S/C14H17ClO3/c1-13(2)9-14(10-18-13,12(15)16)17-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3/t14-/m0/s1
InChIKeyQUBQXESVELPRGG-AWEZNQCLSA-N
MW268.74 g/mol
LogP2.91
Rot. Bonds4

About (3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride

(3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride (PubChem CID 125490844) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is (3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride.

Molecular Properties

Compound Name(3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride
PubChem CID125490844
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name(3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride
SMILESCC1(C)C[C@@](OCc2ccccc2)(C(=O)Cl)CO1
InChIInChI=1S/C14H17ClO3/c1-13(2)9-14(10-18-13,12(15)16)17-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3/t14-/m0/s1
InChIKeyQUBQXESVELPRGG-AWEZNQCLSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-phenylmethoxyoxetane-3-carboxylate
CID 165386244
benzyl carbonochloridate
CID 10387
N-methoxy-N-methyl-1-phenylmethoxycyclopropane-1-carboxamide
CID 164919372
benzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate
CID 59337560
N-hydroxy-N-phenylmethoxyacetamide
CID 173249339
benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 67255511
acetic acid;phenylmethoxymethylbenzene
CID 175214238
benzyl 2-chloro-2-oxoacetate
CID 11019858
benzyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 19783758
benzyl carbonochloridate;toluene
CID 86663382
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482

Frequently Asked Questions

What is the IUPAC name of (3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride?
The IUPAC name of (3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride (CID 125490844) is (3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride.
What is the SMILES notation for (3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride?
The canonical SMILES for (3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride is CC1(C)C[C@@](OCc2ccccc2)(C(=O)Cl)CO1.
What is the InChIKey of (3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride?
The InChIKey is QUBQXESVELPRGG-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-13(2)9-14(10-18-13,12(15)16)17-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride?
(3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride has a molecular weight of 268.74 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,5-dimethyl-3-phenylmethoxyoxolane-3-carbonyl chloride is sourced from PubChem (CID 125490844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).