(1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol

C26H36O5 — CID 11475880

IUPAC(1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol
SMILESCC[C@H](OCc1ccccc1)[C@H]1CC=CC[C@H]([C@@H](O)CC#CCOC2CCCCO2)O1
InChIInChI=1S/C26H36O5/c1-2-23(30-20-21-12-4-3-5-13-21)25-16-7-6-15-24(31-25)22(27)14-8-10-18-28-26-17-9-11-19-29-26/h3-7,12-13,22-27H,2,9,11,14-20H2,1H3/t22-,23-,24+,25+,26?/m0/s1
InChIKeyMTRBZNPGYDQZPP-FKWJXEDXSA-N
MW428.57 g/mol
LogP4.38
Rot. Bonds9

About (1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol

(1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol (PubChem CID 11475880) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is (1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol.

Molecular Properties

Compound Name(1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol
PubChem CID11475880
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name(1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol
SMILESCC[C@H](OCc1ccccc1)[C@H]1CC=CC[C@H]([C@@H](O)CC#CCOC2CCCCO2)O1
InChIInChI=1S/C26H36O5/c1-2-23(30-20-21-12-4-3-5-13-21)25-16-7-6-15-24(31-25)22(27)14-8-10-18-28-26-17-9-11-19-29-26/h3-7,12-13,22-27H,2,9,11,14-20H2,1H3/t22-,23-,24+,25+,26?/m0/s1
InChIKeyMTRBZNPGYDQZPP-FKWJXEDXSA-N
XLogP4.38
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol 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

(1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol
CID 165344268
2-[2-[(3S)-3-phenylmethoxybutoxy]ethoxy]oxane
CID 165127390
2-(4-phenoxybut-2-ynoxy)oxane
CID 19849494
[(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate
CID 11452052
2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]oxane
CID 174202600
2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane
CID 11977298
2-(3-phenylprop-2-ynoxy)oxane
CID 11665682
[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]methanol
CID 15647828
2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane
CID 10323317
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane
CID 59407658
tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane
CID 10918855

Frequently Asked Questions

What is the IUPAC name of (1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol?
The IUPAC name of (1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol (CID 11475880) is (1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol.
What is the SMILES notation for (1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol?
The canonical SMILES for (1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol is CC[C@H](OCc1ccccc1)[C@H]1CC=CC[C@H]([C@@H](O)CC#CCOC2CCCCO2)O1.
What is the InChIKey of (1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol?
The InChIKey is MTRBZNPGYDQZPP-FKWJXEDXSA-N. The full InChI is InChI=1S/C26H36O5/c1-2-23(30-20-21-12-4-3-5-13-21)25-16-7-6-15-24(31-25)22(27)14-8-10-18-28-26-17-9-11-19-29-26/h3-7,12-13,22-27H,2,9,11,14-20H2,1H3/t22-,23-,24+,25+,26?/m0/s1.
What are the key properties of (1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol?
(1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol has a molecular weight of 428.57 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol is sourced from PubChem (CID 11475880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).