(2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran

C33H35ClO4 — CID 101420605

IUPAC(2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
SMILESCCCCC#CC1=C(Cl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C33H35ClO4/c1-2-3-4-14-21-29-31(34)33(37-24-28-19-12-7-13-20-28)32(36-23-27-17-10-6-11-18-27)30(38-29)25-35-22-26-15-8-5-9-16-26/h5-13,15-20,30,32-33H,2-4,22-25H2,1H3/t30-,32-,33-/m1/s1
InChIKeyZOAFNDVCLYTQEO-JORIVFIJSA-N
MW531.09 g/mol
LogP7.42
Rot. Bonds12

About (2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran

(2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran (PubChem CID 101420605) has the molecular formula C33H35ClO4 and a molecular weight of 531.09 g/mol. Its IUPAC name is (2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
PubChem CID101420605
Molecular FormulaC33H35ClO4
Molecular Weight531.09 g/mol
Exact Mass530.22
IUPAC Name(2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
SMILESCCCCC#CC1=C(Cl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C33H35ClO4/c1-2-3-4-14-21-29-31(34)33(37-24-28-19-12-7-13-20-28)32(36-23-27-17-10-6-11-18-27)30(38-29)25-35-22-26-15-8-5-9-16-26/h5-13,15-20,30,32-33H,2-4,22-25H2,1H3/t30-,32-,33-/m1/s1
InChIKeyZOAFNDVCLYTQEO-JORIVFIJSA-N
XLogP7.42
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.09
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran with MolForge

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

Launch Full Analysis

Related Compounds

(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(2Z,3S,4R,5R)-2-(1-fluoroethylidene)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 71614064
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 85318993
[(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate
CID 101238772
trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane
CID 102072085
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide
CID 132534496
[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-yl]methanol
CID 102479645
[(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-yl]methanol
CID 102008999
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carbaldehyde
CID 73085234
(2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 101055694

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
The IUPAC name of (2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran (CID 101420605) is (2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran.
What is the SMILES notation for (2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
The canonical SMILES for (2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran is CCCCC#CC1=C(Cl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
The InChIKey is ZOAFNDVCLYTQEO-JORIVFIJSA-N. The full InChI is InChI=1S/C33H35ClO4/c1-2-3-4-14-21-29-31(34)33(37-24-28-19-12-7-13-20-28)32(36-23-27-17-10-6-11-18-27)30(38-29)25-35-22-26-15-8-5-9-16-26/h5-13,15-20,30,32-33H,2-4,22-25H2,1H3/t30-,32-,33-/m1/s1.
What are the key properties of (2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
(2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran has a molecular weight of 531.09 g/mol, XLogP of 7.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-5-chloro-6-hex-1-ynyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran is sourced from PubChem (CID 101420605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).