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

C20H28O6 — CID 134937257

IUPAC[(2R,3S)-3-acetyloxy-6-(1-adamantyloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OC23CC4CC(CC(C4)C2)C3)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C20H28O6/c1-12(21)23-11-18-17(24-13(2)22)3-4-19(25-18)26-20-8-14-5-15(9-20)7-16(6-14)10-20/h3-4,14-19H,5-11H2,1-2H3/t14?,15?,16?,17-,18+,19?,20?/m0/s1
InChIKeySEQOFEHVDPBGJB-LQACRIJUSA-N
MW364.44 g/mol
LogP2.75
Rot. Bonds5

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

[(2R,3S)-3-acetyloxy-6-(1-adamantyloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134937257) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-6-(1-adamantyloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S)-3-acetyloxy-6-(1-adamantyloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134937257
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(2R,3S)-3-acetyloxy-6-(1-adamantyloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OC23CC4CC(CC(C4)C2)C3)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C20H28O6/c1-12(21)23-11-18-17(24-13(2)22)3-4-19(25-18)26-20-8-14-5-15(9-20)7-16(6-14)10-20/h3-4,14-19H,5-11H2,1-2H3/t14?,15?,16?,17-,18+,19?,20?/m0/s1
InChIKeySEQOFEHVDPBGJB-LQACRIJUSA-N
XLogP2.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842719
[(3S,6S)-3-acetyloxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842720
[(3S,6S)-3-acetyloxy-6-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135022431
[(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135031118
[3-acetyloxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 146164195
2H-Pyran, 5-acetoxy-6-acetoxymethyl-5,6-dihydro-2-[4-(4-pentylcyclohexyl)cyclohexyloxy]-
CID 573847
1-Adamantyl prop-2-enoate;2,2-di(cyclopenten-1-yloxy)ethyl prop-2-enoate
CID 129115763
[(2R,3S)-3-acetyloxy-6-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 140362029
1-[1-(4-Ethenylcyclohexa-2,4-dien-1-yl)oxyethoxy]adamantane
CID 164136459
[(2R,3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11809557
[(2R,3S,6S)-3-acetyloxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 44184924
[(2R,3S,6S)-3-acetyloxy-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101425918

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetyloxy-6-(1-adamantyloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S)-3-acetyloxy-6-(1-adamantyloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134937257) is [(2R,3S)-3-acetyloxy-6-(1-adamantyloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S)-3-acetyloxy-6-(1-adamantyloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S)-3-acetyloxy-6-(1-adamantyloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OC23CC4CC(CC(C4)C2)C3)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S)-3-acetyloxy-6-(1-adamantyloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is SEQOFEHVDPBGJB-LQACRIJUSA-N. The full InChI is InChI=1S/C20H28O6/c1-12(21)23-11-18-17(24-13(2)22)3-4-19(25-18)26-20-8-14-5-15(9-20)7-16(6-14)10-20/h3-4,14-19H,5-11H2,1-2H3/t14?,15?,16?,17-,18+,19?,20?/m0/s1.
What are the key properties of [(2R,3S)-3-acetyloxy-6-(1-adamantyloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S)-3-acetyloxy-6-(1-adamantyloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 364.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-acetyloxy-6-(1-adamantyloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134937257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).