[6'-(2-acetyloxyheptadec-14-enyl)-5-oxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate

C32H50O8 — CID 76629723

IUPAC[6'-(2-acetyloxyheptadec-14-enyl)-5-oxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate
SMILESCCC=CCCCCCCCCCCCC(CC1CC(OC(C)=O)CC2(CC3OC(=O)C=CC3O2)O1)OC(C)=O
InChIInChI=1S/C32H50O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(36-24(2)33)20-27-21-28(37-25(3)34)22-32(39-27)23-30-29(40-32)18-19-31(35)38-30/h5-6,18-19,26-30H,4,7-17,20-23H2,1-3H3
InChIKeyVYLCEKYRUPGDAG-UHFFFAOYSA-N
MW562.74 g/mol
LogP6.64
Rot. Bonds17

About [6'-(2-acetyloxyheptadec-14-enyl)-5-oxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate

[6'-(2-acetyloxyheptadec-14-enyl)-5-oxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate (PubChem CID 76629723) has the molecular formula C32H50O8 and a molecular weight of 562.74 g/mol. Its IUPAC name is [6'-(2-acetyloxyheptadec-14-enyl)-5-oxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate.

Molecular Properties

Compound Name[6'-(2-acetyloxyheptadec-14-enyl)-5-oxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate
PubChem CID76629723
Molecular FormulaC32H50O8
Molecular Weight562.74 g/mol
Exact Mass562.35
IUPAC Name[6'-(2-acetyloxyheptadec-14-enyl)-5-oxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate
SMILESCCC=CCCCCCCCCCCCC(CC1CC(OC(C)=O)CC2(CC3OC(=O)C=CC3O2)O1)OC(C)=O
InChIInChI=1S/C32H50O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(36-24(2)33)20-27-21-28(37-25(3)34)22-32(39-27)23-30-29(40-32)18-19-31(35)38-30/h5-6,18-19,26-30H,4,7-17,20-23H2,1-3H3
InChIKeyVYLCEKYRUPGDAG-UHFFFAOYSA-N
XLogP6.64
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate
CID 10387847
Galactopyranose, 6-O-(2,3-dideoxy-alpha-D-erythro-hex-2-enopyranosyl)-1,2:3,4-di-O-isopropylidene-, diacetate, alpha-D-
CID 574165
(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate
CID 146240176
[(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 21600122
ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)prop-2-enoate
CID 134832551
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134836689
[(3'aS,5R,6'R,7'R,7'aS)-7'-acetyloxy-4-ethenyl-2',2'-dimethylspiro[2H-furan-5,4'-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-6'-yl]methyl acetate
CID 134840076
[(3S,6S)-3-acetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842858
[(3R,6R)-3,4,5-triacetyloxy-6-[[(2R)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 134844550
[3,4,5-triacetyloxy-6-[[(2S)-5-oxo-2H-furan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 134844551
[(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 134931649

Frequently Asked Questions

What is the IUPAC name of [6'-(2-acetyloxyheptadec-14-enyl)-5-oxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate?
The IUPAC name of [6'-(2-acetyloxyheptadec-14-enyl)-5-oxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate (CID 76629723) is [6'-(2-acetyloxyheptadec-14-enyl)-5-oxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate.
What is the SMILES notation for [6'-(2-acetyloxyheptadec-14-enyl)-5-oxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate?
The canonical SMILES for [6'-(2-acetyloxyheptadec-14-enyl)-5-oxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate is CCC=CCCCCCCCCCCCC(CC1CC(OC(C)=O)CC2(CC3OC(=O)C=CC3O2)O1)OC(C)=O.
What is the InChIKey of [6'-(2-acetyloxyheptadec-14-enyl)-5-oxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate?
The InChIKey is VYLCEKYRUPGDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(36-24(2)33)20-27-21-28(37-25(3)34)22-32(39-27)23-30-29(40-32)18-19-31(35)38-30/h5-6,18-19,26-30H,4,7-17,20-23H2,1-3H3.
What are the key properties of [6'-(2-acetyloxyheptadec-14-enyl)-5-oxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate?
[6'-(2-acetyloxyheptadec-14-enyl)-5-oxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate has a molecular weight of 562.74 g/mol, XLogP of 6.64, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-(2-acetyloxyheptadec-14-enyl)-5-oxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-4'-yl] acetate is sourced from PubChem (CID 76629723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).