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

C22H34O5 — CID 145469376

IUPAC(3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
SMILESCCc1ccc(COCCC2C[C@@H](C(C)C)C(=O)O2)cc1OCCCOC
InChIInChI=1S/C22H34O5/c1-5-18-8-7-17(13-21(18)26-11-6-10-24-4)15-25-12-9-19-14-20(16(2)3)22(23)27-19/h7-8,13,16,19-20H,5-6,9-12,14-15H2,1-4H3/t19?,20-/m0/s1
InChIKeyBQIMPEWPIXHEGN-ANYOKISRSA-N
MW378.51 g/mol
LogP4.16
Rot. Bonds12

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

(3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one (PubChem CID 145469376) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
PubChem CID145469376
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
SMILESCCc1ccc(COCCC2C[C@@H](C(C)C)C(=O)O2)cc1OCCCOC
InChIInChI=1S/C22H34O5/c1-5-18-8-7-17(13-21(18)26-11-6-10-24-4)15-25-12-9-19-14-20(16(2)3)22(23)27-19/h7-8,13,16,19-20H,5-6,9-12,14-15H2,1-4H3/t19?,20-/m0/s1
InChIKeyBQIMPEWPIXHEGN-ANYOKISRSA-N
XLogP4.16
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.16
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-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
CID 145469319
(3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
CID 145469354
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
(3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 58066022
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-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 54012070
(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
(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
5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 90710803
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
(3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one
CID 143053799

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one (CID 145469376) is (3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one is CCc1ccc(COCCC2C[C@@H](C(C)C)C(=O)O2)cc1OCCCOC.
What is the InChIKey of (3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one?
The InChIKey is BQIMPEWPIXHEGN-ANYOKISRSA-N. The full InChI is InChI=1S/C22H34O5/c1-5-18-8-7-17(13-21(18)26-11-6-10-24-4)15-25-12-9-19-14-20(16(2)3)22(23)27-19/h7-8,13,16,19-20H,5-6,9-12,14-15H2,1-4H3/t19?,20-/m0/s1.
What are the key properties of (3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one?
(3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one has a molecular weight of 378.51 g/mol, XLogP of 4.16, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 145469376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).