(2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol

C16H20O3 — CID 101060938

IUPAC(2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol
SMILESCC12C=CC(C)(O1)[C@@H](OCc1ccccc1)[C@@H](O)C2
InChIInChI=1S/C16H20O3/c1-15-8-9-16(2,19-15)14(13(17)10-15)18-11-12-6-4-3-5-7-12/h3-9,13-14,17H,10-11H2,1-2H3/t13-,14-,15?,16?/m0/s1
InChIKeyOLACDSHGOYDNFM-FXQLRMTLSA-N
MW260.33 g/mol
LogP2.44
Rot. Bonds3

About (2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol

(2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol (PubChem CID 101060938) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol.

Molecular Properties

Compound Name(2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol
PubChem CID101060938
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol
SMILESCC12C=CC(C)(O1)[C@@H](OCc1ccccc1)[C@@H](O)C2
InChIInChI=1S/C16H20O3/c1-15-8-9-16(2,19-15)14(13(17)10-15)18-11-12-6-4-3-5-7-12/h3-9,13-14,17H,10-11H2,1-2H3/t13-,14-,15?,16?/m0/s1
InChIKeyOLACDSHGOYDNFM-FXQLRMTLSA-N
XLogP2.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11032569
(1R,2S,5R)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101362915
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631
(4R)-3,3-dimethyl-4-phenylmethoxyoxolane
CID 68901005
(2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol
CID 11060251
(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
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
(5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol
CID 101138684
(1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol
CID 158067910
(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
CID 11370807
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
The IUPAC name of (2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol (CID 101060938) is (2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol.
What is the SMILES notation for (2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
The canonical SMILES for (2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol is CC12C=CC(C)(O1)[C@@H](OCc1ccccc1)[C@@H](O)C2.
What is the InChIKey of (2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
The InChIKey is OLACDSHGOYDNFM-FXQLRMTLSA-N. The full InChI is InChI=1S/C16H20O3/c1-15-8-9-16(2,19-15)14(13(17)10-15)18-11-12-6-4-3-5-7-12/h3-9,13-14,17H,10-11H2,1-2H3/t13-,14-,15?,16?/m0/s1.
What are the key properties of (2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
(2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol has a molecular weight of 260.33 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol is sourced from PubChem (CID 101060938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).