(2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane

C32H42O4 — CID 165103562

IUPAC(2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
SMILESCC[C@H]1O[C@H](OC23CC4CC(CC(C4)C2)C3)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C32H42O4/c1-3-28-22(2)29(33-20-23-10-6-4-7-11-23)30(34-21-24-12-8-5-9-13-24)31(35-28)36-32-17-25-14-26(18-32)16-27(15-25)19-32/h4-13,22,25-31H,3,14-21H2,1-2H3/t22-,25?,26?,27?,28-,29+,30-,31-,32?/m1/s1
InChIKeyYTDDZTLZAOSAEP-ASRYAHPGSA-N
MW490.68 g/mol
LogP6.91
Rot. Bonds9

About (2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane

(2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane (PubChem CID 165103562) has the molecular formula C32H42O4 and a molecular weight of 490.68 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
PubChem CID165103562
Molecular FormulaC32H42O4
Molecular Weight490.68 g/mol
Exact Mass490.31
IUPAC Name(2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
SMILESCC[C@H]1O[C@H](OC23CC4CC(CC(C4)C2)C3)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C32H42O4/c1-3-28-22(2)29(33-20-23-10-6-4-7-11-23)30(34-21-24-12-8-5-9-13-24)31(35-28)36-32-17-25-14-26(18-32)16-27(15-25)19-32/h4-13,22,25-31H,3,14-21H2,1-2H3/t22-,25?,26?,27?,28-,29+,30-,31-,32?/m1/s1
InChIKeyYTDDZTLZAOSAEP-ASRYAHPGSA-N
XLogP6.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane with MolForge

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Related Compounds

(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane
CID 118175463
(4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 101035383
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane
CID 118175464
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
(2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile
CID 25194511
(3aR,4S,6S,7S,7aR)-7-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 165072117
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722
(2R,3R,5R)-5-ethyl-3-methyl-4-phenylmethoxyoxolan-2-ol
CID 121322520
(2R,3R,5S)-2-ethyl-5-fluoro-4-methyl-3-phenylmethoxyoxolane
CID 122695335
[(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 70905902

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane (CID 165103562) is (2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane is CC[C@H]1O[C@H](OC23CC4CC(CC(C4)C2)C3)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane?
The InChIKey is YTDDZTLZAOSAEP-ASRYAHPGSA-N. The full InChI is InChI=1S/C32H42O4/c1-3-28-22(2)29(33-20-23-10-6-4-7-11-23)30(34-21-24-12-8-5-9-13-24)31(35-28)36-32-17-25-14-26(18-32)16-27(15-25)19-32/h4-13,22,25-31H,3,14-21H2,1-2H3/t22-,25?,26?,27?,28-,29+,30-,31-,32?/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane?
(2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane has a molecular weight of 490.68 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane is sourced from PubChem (CID 165103562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).