[(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate

C14H20O5 — CID 11482559

IUPAC[(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate
SMILESC=CCCO[C@@H]1OCC[C@H]2C[C@@H](OC(=O)OC)C=C21
InChIInChI=1S/C14H20O5/c1-3-4-6-17-13-12-9-11(19-14(15)16-2)8-10(12)5-7-18-13/h3,9-11,13H,1,4-8H2,2H3/t10-,11+,13+/m0/s1
InChIKeyNFBHGCFMXYWULP-DMDPSCGWSA-N
MW268.31 g/mol
LogP2.42
Rot. Bonds5

About [(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate

[(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate (PubChem CID 11482559) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate.

Molecular Properties

Compound Name[(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate
PubChem CID11482559
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate
SMILESC=CCCO[C@@H]1OCC[C@H]2C[C@@H](OC(=O)OC)C=C21
InChIInChI=1S/C14H20O5/c1-3-4-6-17-13-12-9-11(19-14(15)16-2)8-10(12)5-7-18-13/h3,9-11,13H,1,4-8H2,2H3/t10-,11+,13+/m0/s1
InChIKeyNFBHGCFMXYWULP-DMDPSCGWSA-N
XLogP2.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyl-1,10-dioxaspiro[4.5]dec-3-ene
CID 10535117
[(3R,5R,6aS)-3-prop-2-enoxy-3,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-yl] acetate
CID 11322052
(2R,4S,5R)-2-methoxy-3,4,5-trimethyl-6-(2-methylprop-1-enyl)oxane
CID 58241354
[(5R)-3-prop-2-enoxy-3,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-yl] acetate
CID 60096048
(2S,4S,5R)-2-methoxy-3,4,5-trimethyl-6-(2-methylprop-1-enyl)oxane
CID 68331063
(3-prop-2-enoxy-3,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-yl) acetate
CID 69887345
(8S)-8-methyl-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine
CID 141781089
[(3R)-3-prop-2-enoxy-3,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-yl] acetate
CID 142175386
[(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate
CID 10040446
2-methoxy-3-[(E)-1-methoxybut-2-enyl]oxane
CID 10241901
[(4aR,5S,7aS)-1,3-diethoxy-5-hydroxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-7-yl]methyl acetate
CID 10470074
[(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate
CID 10922214

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate?
The IUPAC name of [(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate (CID 11482559) is [(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate.
What is the SMILES notation for [(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate?
The canonical SMILES for [(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate is C=CCCO[C@@H]1OCC[C@H]2C[C@@H](OC(=O)OC)C=C21.
What is the InChIKey of [(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate?
The InChIKey is NFBHGCFMXYWULP-DMDPSCGWSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-4-6-17-13-12-9-11(19-14(15)16-2)8-10(12)5-7-18-13/h3,9-11,13H,1,4-8H2,2H3/t10-,11+,13+/m0/s1.
What are the key properties of [(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate?
[(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate has a molecular weight of 268.31 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate is sourced from PubChem (CID 11482559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).