(7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one

C21H31IO4 — CID 101245933

IUPAC(7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one
SMILESCC(C)(C)O[C@H]1C[C@@H](COCc2ccccc2)OC(=O)CCCC[C@@H]1I
InChIInChI=1S/C21H31IO4/c1-21(2,3)26-19-13-17(15-24-14-16-9-5-4-6-10-16)25-20(23)12-8-7-11-18(19)22/h4-6,9-10,17-19H,7-8,11-15H2,1-3H3/t17-,18-,19-/m0/s1
InChIKeyNBWZQZQPAFBNHT-FHWLQOOXSA-N
MW474.38 g/mol
LogP5.07
Rot. Bonds5

About (7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one

(7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one (PubChem CID 101245933) has the molecular formula C21H31IO4 and a molecular weight of 474.38 g/mol. Its IUPAC name is (7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one.

Molecular Properties

Compound Name(7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one
PubChem CID101245933
Molecular FormulaC21H31IO4
Molecular Weight474.38 g/mol
Exact Mass474.13
IUPAC Name(7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one
SMILESCC(C)(C)O[C@H]1C[C@@H](COCc2ccccc2)OC(=O)CCCC[C@@H]1I
InChIInChI=1S/C21H31IO4/c1-21(2,3)26-19-13-17(15-24-14-16-9-5-4-6-10-16)25-20(23)12-8-7-11-18(19)22/h4-6,9-10,17-19H,7-8,11-15H2,1-3H3/t17-,18-,19-/m0/s1
InChIKeyNBWZQZQPAFBNHT-FHWLQOOXSA-N
XLogP5.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.38
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one?
The IUPAC name of (7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one (CID 101245933) is (7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one.
What is the SMILES notation for (7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one?
The canonical SMILES for (7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one is CC(C)(C)O[C@H]1C[C@@H](COCc2ccccc2)OC(=O)CCCC[C@@H]1I.
What is the InChIKey of (7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one?
The InChIKey is NBWZQZQPAFBNHT-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H31IO4/c1-21(2,3)26-19-13-17(15-24-14-16-9-5-4-6-10-16)25-20(23)12-8-7-11-18(19)22/h4-6,9-10,17-19H,7-8,11-15H2,1-3H3/t17-,18-,19-/m0/s1.
What are the key properties of (7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one?
(7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one has a molecular weight of 474.38 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S,10S)-7-iodo-8-[(2-methylpropan-2-yl)oxy]-10-(phenylmethoxymethyl)oxecan-2-one is sourced from PubChem (CID 101245933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).