(2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane

C29H30O5 — CID 135033062

IUPAC(2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane
SMILESC#CCO[C@H]1OC[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C29H30O5/c1-2-18-30-29-28(33-21-25-16-10-5-11-17-25)27(32-20-24-14-8-4-9-15-24)26(22-34-29)31-19-23-12-6-3-7-13-23/h1,3-17,26-29H,18-22H2/t26-,27?,28?,29+/m1/s1
InChIKeyPWRBZOZOTULZRP-ULMIMWTOSA-N
MW458.55 g/mol
LogP4.75
Rot. Bonds11

About (2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane

(2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane (PubChem CID 135033062) has the molecular formula C29H30O5 and a molecular weight of 458.55 g/mol. Its IUPAC name is (2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane.

Molecular Properties

Compound Name(2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane
PubChem CID135033062
Molecular FormulaC29H30O5
Molecular Weight458.55 g/mol
Exact Mass458.21
IUPAC Name(2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane
SMILESC#CCO[C@H]1OC[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C29H30O5/c1-2-18-30-29-28(33-21-25-16-10-5-11-17-25)27(32-20-24-14-8-4-9-15-24)26(22-34-29)31-19-23-12-6-3-7-13-23/h1,3-17,26-29H,18-22H2/t26-,27?,28?,29+/m1/s1
InChIKeyPWRBZOZOTULZRP-ULMIMWTOSA-N
XLogP4.75
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane 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

[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-ynoxyoxan-2-yl]methanol
CID 102412962
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
(2R,3R,4S,5R)-2-decoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102422537
(2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane
CID 129175845
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
[3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate
CID 163035565
(3R,4S,5R)-N-benzyl-3,4,5-tris(phenylmethoxy)oxan-2-amine
CID 71524271
(2R,3R,4S)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 25208780
(3S,4S)-3-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 135017778
(1S,4R,5R,6R)-7,7-dichloro-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.1.0]heptane
CID 10595861
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102410238

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane?
The IUPAC name of (2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane (CID 135033062) is (2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane.
What is the SMILES notation for (2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane?
The canonical SMILES for (2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane is C#CCO[C@H]1OC[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane?
The InChIKey is PWRBZOZOTULZRP-ULMIMWTOSA-N. The full InChI is InChI=1S/C29H30O5/c1-2-18-30-29-28(33-21-25-16-10-5-11-17-25)27(32-20-24-14-8-4-9-15-24)26(22-34-29)31-19-23-12-6-3-7-13-23/h1,3-17,26-29H,18-22H2/t26-,27?,28?,29+/m1/s1.
What are the key properties of (2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane?
(2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane has a molecular weight of 458.55 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane is sourced from PubChem (CID 135033062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).