(3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one

C21H32O5 — CID 145469319

IUPAC(3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
SMILESCOCCCOc1cc(COCCC2C[C@@H](C(C)C)C(=O)O2)ccc1C
InChIInChI=1S/C21H32O5/c1-15(2)19-13-18(26-21(19)22)8-11-24-14-17-7-6-16(3)20(12-17)25-10-5-9-23-4/h6-7,12,15,18-19H,5,8-11,13-14H2,1-4H3/t18?,19-/m0/s1
InChIKeyTWJHRTKUPBDFHX-GGYWPGCISA-N
MW364.48 g/mol
LogP3.90
Rot. Bonds11

About (3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one

(3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one (PubChem CID 145469319) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
PubChem CID145469319
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
SMILESCOCCCOc1cc(COCCC2C[C@@H](C(C)C)C(=O)O2)ccc1C
InChIInChI=1S/C21H32O5/c1-15(2)19-13-18(26-21(19)22)8-11-24-14-17-7-6-16(3)20(12-17)25-10-5-9-23-4/h6-7,12,15,18-19H,5,8-11,13-14H2,1-4H3/t18?,19-/m0/s1
InChIKeyTWJHRTKUPBDFHX-GGYWPGCISA-N
XLogP3.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
CID 145469376
(3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
CID 145469354
(3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 58066022
5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 69172068
5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 91472974
5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 90710803
[3-(3-methoxypropoxy)-4-methylphenyl]methanamine
CID 107655823
(3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one
CID 67705910
(3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 54012070
5-[1-azido-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 20725260
(3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 142658407
tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 11649505

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one (CID 145469319) is (3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one is COCCCOc1cc(COCCC2C[C@@H](C(C)C)C(=O)O2)ccc1C.
What is the InChIKey of (3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one?
The InChIKey is TWJHRTKUPBDFHX-GGYWPGCISA-N. The full InChI is InChI=1S/C21H32O5/c1-15(2)19-13-18(26-21(19)22)8-11-24-14-17-7-6-16(3)20(12-17)25-10-5-9-23-4/h6-7,12,15,18-19H,5,8-11,13-14H2,1-4H3/t18?,19-/m0/s1.
What are the key properties of (3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one?
(3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one has a molecular weight of 364.48 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 145469319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).