methyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate

C29H46O5 — CID 57115160

IUPACmethyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate
SMILESCCCC[C@H](C)CCC=C[C@@H]1[C@H]2CC(=CCCC(=O)C(=O)OC)C[C@@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C29H46O5/c1-4-5-11-21(2)12-6-7-14-24-25-19-22(13-10-15-26(30)29(31)32-3)18-23(25)20-27(24)34-28-16-8-9-17-33-28/h7,13-14,21,23-25,27-28H,4-6,8-12,15-20H2,1-3H3/t21-,23+,24+,25-,27+,28?/m0/s1
InChIKeyBQCWPTIBTWSNDR-YSTNMTBKSA-N
MW474.68 g/mol
LogP6.56
Rot. Bonds13

About methyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate

methyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate (PubChem CID 57115160) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is methyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate
PubChem CID57115160
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Namemethyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate
SMILESCCCC[C@H](C)CCC=C[C@@H]1[C@H]2CC(=CCCC(=O)C(=O)OC)C[C@@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C29H46O5/c1-4-5-11-21(2)12-6-7-14-24-25-19-22(13-10-15-26(30)29(31)32-3)18-23(25)20-27(24)34-28-16-8-9-17-33-28/h7,13-14,21,23-25,27-28H,4-6,8-12,15-20H2,1-3H3/t21-,23+,24+,25-,27+,28?/m0/s1
InChIKeyBQCWPTIBTWSNDR-YSTNMTBKSA-N
XLogP6.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate with MolForge

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Related Compounds

(1S, 5S, 6R,7R)-3-(4-methoxycarbonylbutyl)-6-[4(RS)-fluoro-3-oxooctyl]-7-tetrahydropyranyloxy-bicyclo[3.3.0]oct-2-ene
CID 18648699
5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 57113683
5-[(3aS,4S,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 57128944
5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-oxooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 57179323
methyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 57263057
methyl 5-[(3aS,4S,5R,6aS)-4-(4-fluoro-3-hydroxyoct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 57322217
(1S,2R,3R,5S)-7(E)-(4-methoxycarbonylbutylidene)-2-[4(RS)-fluoro-3-oxooctyl]-3-tetrahydropyranyloxy-bicyclo[3.3.0]octane
CID 86745710
(1S,2S,3R,5S)-(E)-7-(4-Carboxybutylidene)-2-[4(RS)fluoro-3(RS)-hydroxy-(E)-1-octenyl]-3-tetrahydropyranyloxybicyclo[3.3.0]octane
CID 86745713
(1S,2S,3R,5S)-(E)-7-(4-Carbomethoxybutylidene)-2-[4(RS)-fluoro-3(RS)-hydroxy(E)-1-octenyl]-3-tetrahydropyranyloxybicyclo[3.3.0]octane
CID 86745714
(1S,2S,3R,5S)-(E)-7-(4-carboxybutylidene)-2-[4(RS)-fluoro-3-oxo-(E)-1-octenyl]-3-tetrahydropyranyloxybicyclo[3.3.0]octane
CID 131717313
methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4-fluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 139600982
(5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 140360678

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate?
The IUPAC name of methyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate (CID 57115160) is methyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate.
What is the SMILES notation for methyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate?
The canonical SMILES for methyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate is CCCC[C@H](C)CCC=C[C@@H]1[C@H]2CC(=CCCC(=O)C(=O)OC)C[C@@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate?
The InChIKey is BQCWPTIBTWSNDR-YSTNMTBKSA-N. The full InChI is InChI=1S/C29H46O5/c1-4-5-11-21(2)12-6-7-14-24-25-19-22(13-10-15-26(30)29(31)32-3)18-23(25)20-27(24)34-28-16-8-9-17-33-28/h7,13-14,21,23-25,27-28H,4-6,8-12,15-20H2,1-3H3/t21-,23+,24+,25-,27+,28?/m0/s1.
What are the key properties of methyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate?
methyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate has a molecular weight of 474.68 g/mol, XLogP of 6.56, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,4R,5R,6aR)-4-[(5S)-5-methylnon-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate is sourced from PubChem (CID 57115160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).