(3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one

C18H26O5 — CID 16725139

IUPAC(3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one
SMILESCOc1ccc(COC[C@H](C)[C@H](O)[C@@H](C)[C@H]2OC(=O)[C@@H]2C)cc1
InChIInChI=1S/C18H26O5/c1-11(16(19)12(2)17-13(3)18(20)23-17)9-22-10-14-5-7-15(21-4)8-6-14/h5-8,11-13,16-17,19H,9-10H2,1-4H3/t11-,12+,13+,16-,17+/m0/s1
InChIKeyNLIXFCCXTXLYRN-KSWINOGPSA-N
MW322.40 g/mol
LogP2.41
Rot. Bonds8

About (3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one

(3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one (PubChem CID 16725139) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one
PubChem CID16725139
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one
SMILESCOc1ccc(COC[C@H](C)[C@H](O)[C@@H](C)[C@H]2OC(=O)[C@@H]2C)cc1
InChIInChI=1S/C18H26O5/c1-11(16(19)12(2)17-13(3)18(20)23-17)9-22-10-14-5-7-15(21-4)8-6-14/h5-8,11-13,16-17,19H,9-10H2,1-4H3/t11-,12+,13+,16-,17+/m0/s1
InChIKeyNLIXFCCXTXLYRN-KSWINOGPSA-N
XLogP2.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one?
The IUPAC name of (3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one (CID 16725139) is (3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one.
What is the SMILES notation for (3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one?
The canonical SMILES for (3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one is COc1ccc(COC[C@H](C)[C@H](O)[C@@H](C)[C@H]2OC(=O)[C@@H]2C)cc1.
What is the InChIKey of (3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one?
The InChIKey is NLIXFCCXTXLYRN-KSWINOGPSA-N. The full InChI is InChI=1S/C18H26O5/c1-11(16(19)12(2)17-13(3)18(20)23-17)9-22-10-14-5-7-15(21-4)8-6-14/h5-8,11-13,16-17,19H,9-10H2,1-4H3/t11-,12+,13+,16-,17+/m0/s1.
What are the key properties of (3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one?
(3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one has a molecular weight of 322.40 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(2R,3S,4S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-3-methyloxetan-2-one is sourced from PubChem (CID 16725139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).