[(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate

C30H34O5 — CID 101424320

IUPAC[(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](OC23CC4CC(CC(C4)C2)C3)C=C[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H34O5/c31-29(25-9-5-2-6-10-25)33-20-27-26(32-19-21-7-3-1-4-8-21)11-12-28(34-27)35-30-16-22-13-23(17-30)15-24(14-22)18-30/h1-12,22-24,26-28H,13-20H2/t22?,23?,24?,26-,27+,28+,30?/m0/s1
InChIKeySFNVGRALSISHAJ-UPHDIKFNSA-N
MW474.60 g/mol
LogP5.70
Rot. Bonds8

About [(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate

[(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate (PubChem CID 101424320) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is [(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate
PubChem CID101424320
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Name[(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](OC23CC4CC(CC(C4)C2)C3)C=C[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H34O5/c31-29(25-9-5-2-6-10-25)33-20-27-26(32-19-21-7-3-1-4-8-21)11-12-28(34-27)35-30-16-22-13-23(17-30)15-24(14-22)18-30/h1-12,22-24,26-28H,13-20H2/t22?,23?,24?,26-,27+,28+,30?/m0/s1
InChIKeySFNVGRALSISHAJ-UPHDIKFNSA-N
XLogP5.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate with MolForge

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Related Compounds

[(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 101241157
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methyl benzoate
CID 14605865
(3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate
CID 12897407
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 46783493
[(2R,3R,4R)-4-fluoro-5-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate
CID 129152365
[(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate
CID 144905520
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate
CID 101098867
[(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 46862632

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate (CID 101424320) is [(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](OC23CC4CC(CC(C4)C2)C3)C=C[C@@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate?
The InChIKey is SFNVGRALSISHAJ-UPHDIKFNSA-N. The full InChI is InChI=1S/C30H34O5/c31-29(25-9-5-2-6-10-25)33-20-27-26(32-19-21-7-3-1-4-8-21)11-12-28(34-27)35-30-16-22-13-23(17-30)15-24(14-22)18-30/h1-12,22-24,26-28H,13-20H2/t22?,23?,24?,26-,27+,28+,30?/m0/s1.
What are the key properties of [(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate?
[(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate has a molecular weight of 474.60 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate is sourced from PubChem (CID 101424320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).