(6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol

C34H50O6 — CID 159063058

IUPAC(6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol
SMILESC[C@@H]1C[C@@H]2OC(=O)CCC/C=C\C[C@@H]2[C@H]1/C=C/[C@H](CCc1ccccc1)OC1CCCCO1.OC1CCCCO1
InChIInChI=1S/C29H40O4.C5H10O2/c1-22-21-27-26(13-7-2-3-8-14-28(30)33-27)25(22)19-18-24(32-29-15-9-10-20-31-29)17-16-23-11-5-4-6-12-23;6-5-3-1-2-4-7-5/h2,4-7,11-12,18-19,22,24-27,29H,3,8-10,13-17,20-21H2,1H3;5-6H,1-4H2/b7-2-,19-18+;/t22-,24+,25+,26-,27+,29?;/m1./s1
InChIKeyJYSDYWLAXQACJW-VFCIEQQZSA-N
MW554.77 g/mol
LogP6.91
Rot. Bonds7

About (6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol

(6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol (PubChem CID 159063058) has the molecular formula C34H50O6 and a molecular weight of 554.77 g/mol. Its IUPAC name is (6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol.

Molecular Properties

Compound Name(6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol
PubChem CID159063058
Molecular FormulaC34H50O6
Molecular Weight554.77 g/mol
Exact Mass554.36
IUPAC Name(6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol
SMILESC[C@@H]1C[C@@H]2OC(=O)CCC/C=C\C[C@@H]2[C@H]1/C=C/[C@H](CCc1ccccc1)OC1CCCCO1.OC1CCCCO1
InChIInChI=1S/C29H40O4.C5H10O2/c1-22-21-27-26(13-7-2-3-8-14-28(30)33-27)25(22)19-18-24(32-29-15-9-10-20-31-29)17-16-23-11-5-4-6-12-23;6-5-3-1-2-4-7-5/h2,4-7,11-12,18-19,22,24-27,29H,3,8-10,13-17,20-21H2,1H3;5-6H,1-4H2/b7-2-,19-18+;/t22-,24+,25+,26-,27+,29?;/m1./s1
InChIKeyJYSDYWLAXQACJW-VFCIEQQZSA-N
XLogP6.91
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol with MolForge

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Related Compounds

(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
(3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 21071964
(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
(6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-oxooct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
CID 167430103
(2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
CID 134590906
(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
(Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70960097
7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 91115929
3-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]propane-1,2-diol;2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-5-phenylpent-1-en-3-yl]oxyoxane;methane
CID 159835801
(3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22813160
(8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-(3-oxodecyl)-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
CID 154053257
[4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 76651178

Frequently Asked Questions

What is the IUPAC name of (6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol?
The IUPAC name of (6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol (CID 159063058) is (6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol.
What is the SMILES notation for (6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol?
The canonical SMILES for (6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol is C[C@@H]1C[C@@H]2OC(=O)CCC/C=C\C[C@@H]2[C@H]1/C=C/[C@H](CCc1ccccc1)OC1CCCCO1.OC1CCCCO1.
What is the InChIKey of (6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol?
The InChIKey is JYSDYWLAXQACJW-VFCIEQQZSA-N. The full InChI is InChI=1S/C29H40O4.C5H10O2/c1-22-21-27-26(13-7-2-3-8-14-28(30)33-27)25(22)19-18-24(32-29-15-9-10-20-31-29)17-16-23-11-5-4-6-12-23;6-5-3-1-2-4-7-5/h2,4-7,11-12,18-19,22,24-27,29H,3,8-10,13-17,20-21H2,1H3;5-6H,1-4H2/b7-2-,19-18+;/t22-,24+,25+,26-,27+,29?;/m1./s1.
What are the key properties of (6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol?
(6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol has a molecular weight of 554.77 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol is sourced from PubChem (CID 159063058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).