(3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol

C14H20O4 — CID 158000420

IUPAC(3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol
SMILESCC[C@]1(CO)OC[C@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C14H20O4/c1-2-14(10-15)13(12(16)9-18-14)17-8-11-6-4-3-5-7-11/h3-7,12-13,15-16H,2,8-10H2,1H3/t12-,13-,14+/m0/s1
InChIKeyGVUZRCKDQVQHIH-MELADBBJSA-N
MW252.31 g/mol
LogP1.10
Rot. Bonds5

About (3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol

(3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol (PubChem CID 158000420) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol.

Molecular Properties

Compound Name(3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol
PubChem CID158000420
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol
SMILESCC[C@]1(CO)OC[C@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C14H20O4/c1-2-14(10-15)13(12(16)9-18-14)17-8-11-6-4-3-5-7-11/h3-7,12-13,15-16H,2,8-10H2,1H3/t12-,13-,14+/m0/s1
InChIKeyGVUZRCKDQVQHIH-MELADBBJSA-N
XLogP1.10
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol
CID 158067910
[(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 158868399
(2R,3S,4S,5S)-5-fluoro-2-(hydroxymethyl)-2-methoxy-3-phenylmethoxyoxan-4-ol
CID 15756112
[(3aS,6aS)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 140862742
[5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 22177544
(5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol
CID 101138684
[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70895394
(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol
CID 11740029
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
(2S,3S,4R,5S,6R)-5-benzyl-6-(hydroxymethyl)-3-phenylmethoxyoxane-2,4,5-triol
CID 91215781
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3R,4S,5R,6R)-2,2-bis(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 10804143

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol?
The IUPAC name of (3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol (CID 158000420) is (3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol.
What is the SMILES notation for (3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol?
The canonical SMILES for (3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol is CC[C@]1(CO)OC[C@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol?
The InChIKey is GVUZRCKDQVQHIH-MELADBBJSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-14(10-15)13(12(16)9-18-14)17-8-11-6-4-3-5-7-11/h3-7,12-13,15-16H,2,8-10H2,1H3/t12-,13-,14+/m0/s1.
What are the key properties of (3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol?
(3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol has a molecular weight of 252.31 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol is sourced from PubChem (CID 158000420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).