(4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one

C20H20O5 — CID 162399327

IUPAC(4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC[C@H]1[C@@H](O)c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C20H20O5/c1-13-16(12-25-20(13)22)19(21)15-8-9-17(18(10-15)23-2)24-11-14-6-4-3-5-7-14/h3-10,16,19,21H,1,11-12H2,2H3/t16-,19+/m1/s1
InChIKeyKMUZKDQQUSTSEO-APWZRJJASA-N
MW340.38 g/mol
LogP3.04
Rot. Bonds6

About (4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one

(4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one (PubChem CID 162399327) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one
PubChem CID162399327
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC[C@H]1[C@@H](O)c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C20H20O5/c1-13-16(12-25-20(13)22)19(21)15-8-9-17(18(10-15)23-2)24-11-14-6-4-3-5-7-14/h3-10,16,19,21H,1,11-12H2,2H3/t16-,19+/m1/s1
InChIKeyKMUZKDQQUSTSEO-APWZRJJASA-N
XLogP3.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10769382
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
(3-methoxy-4-phenylmethoxyphenyl)-(3-phenylmethoxy-2H-pyran-2-yl)methanol
CID 140976761
(S)-(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methanol
CID 129384165
1-(3-methoxy-4-phenylmethoxyphenyl)prop-2-yn-1-ol
CID 15888378
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 11576507
3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 170829202
(3S,4S)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)oxolan-2-one
CID 177415450
(S)-cyclopentyl-(3-methoxy-4-phenylmethoxyphenyl)methanamine
CID 171234171
4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158061300
3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158275652
(1S,2R)-2-amino-1-cyclopropyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol
CID 171264853

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one?
The IUPAC name of (4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one (CID 162399327) is (4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one?
The canonical SMILES for (4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one is C=C1C(=O)OC[C@H]1[C@@H](O)c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of (4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one?
The InChIKey is KMUZKDQQUSTSEO-APWZRJJASA-N. The full InChI is InChI=1S/C20H20O5/c1-13-16(12-25-20(13)22)19(21)15-8-9-17(18(10-15)23-2)24-11-14-6-4-3-5-7-14/h3-10,16,19,21H,1,11-12H2,2H3/t16-,19+/m1/s1.
What are the key properties of (4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one?
(4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one has a molecular weight of 340.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 162399327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).