(5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one

C26H42O6 — CID 56634740

IUPAC(5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one
SMILESCCCCCC(C=C[C@@H]1C2CCC(=O)OC2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C26H42O6/c1-2-3-4-9-19(30-25-10-5-7-16-28-25)12-13-20-21-14-15-24(27)31-22(21)18-23(20)32-26-11-6-8-17-29-26/h12-13,19-23,25-26H,2-11,14-18H2,1H3/t19?,20-,21?,22?,23-,25?,26?/m1/s1
InChIKeyMZNOXTSSTOSOEC-DBWBZSBXSA-N
MW450.62 g/mol
LogP5.29
Rot. Bonds10

About (5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one

(5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one (PubChem CID 56634740) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is (5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one.

Molecular Properties

Compound Name(5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one
PubChem CID56634740
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name(5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one
SMILESCCCCCC(C=C[C@@H]1C2CCC(=O)OC2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C26H42O6/c1-2-3-4-9-19(30-25-10-5-7-16-28-25)12-13-20-21-14-15-24(27)31-22(21)18-23(20)32-26-11-6-8-17-29-26/h12-13,19-23,25-26H,2-11,14-18H2,1H3/t19?,20-,21?,22?,23-,25?,26?/m1/s1
InChIKeyMZNOXTSSTOSOEC-DBWBZSBXSA-N
XLogP5.29
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 86332214
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 71463687
(3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70179407
(3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70358135
(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 10322132
[(1R,2R,2'S,3aR,6aS)-2-(oxan-2-yloxy)-1-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]spiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,3'-oxirane]-2'-yl]methanol
CID 11754832
methyl (5E)-5-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70409256
(6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
CID 134590907
methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate
CID 86738984
(3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57160708
(3aR,4R,5R,6aS)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70358019
(1R,3R,4R)-2-methylidene-4-(oxan-2-yloxy)-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol
CID 57290182

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one?
The IUPAC name of (5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one (CID 56634740) is (5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one.
What is the SMILES notation for (5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one?
The canonical SMILES for (5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one is CCCCCC(C=C[C@@H]1C2CCC(=O)OC2C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of (5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one?
The InChIKey is MZNOXTSSTOSOEC-DBWBZSBXSA-N. The full InChI is InChI=1S/C26H42O6/c1-2-3-4-9-19(30-25-10-5-7-16-28-25)12-13-20-21-14-15-24(27)31-22(21)18-23(20)32-26-11-6-8-17-29-26/h12-13,19-23,25-26H,2-11,14-18H2,1H3/t19?,20-,21?,22?,23-,25?,26?/m1/s1.
What are the key properties of (5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one?
(5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one has a molecular weight of 450.62 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one is sourced from PubChem (CID 56634740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).