methyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate

C26H42O5 — CID 70495716

IUPACmethyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate
SMILESCCCCCC(=O)C=C[C@H]1[C@H]2CCC(=CCCCC(=O)OC)[C@@H]2C[C@@H]1OC(C)(C)OC
InChIInChI=1S/C26H42O5/c1-6-7-8-12-20(27)15-17-22-21-16-14-19(11-9-10-13-25(28)29-4)23(21)18-24(22)31-26(2,3)30-5/h11,15,17,21-24H,6-10,12-14,16,18H2,1-5H3/t21-,22+,23+,24+/m1/s1
InChIKeyOBXBFZYARHATIU-SBFWRKJZSA-N
MW434.62 g/mol
LogP5.78
Rot. Bonds13

About methyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate

methyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate (PubChem CID 70495716) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is methyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate
PubChem CID70495716
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Namemethyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate
SMILESCCCCCC(=O)C=C[C@H]1[C@H]2CCC(=CCCCC(=O)OC)[C@@H]2C[C@@H]1OC(C)(C)OC
InChIInChI=1S/C26H42O5/c1-6-7-8-12-20(27)15-17-22-21-16-14-19(11-9-10-13-25(28)29-4)23(21)18-24(22)31-26(2,3)30-5/h11,15,17,21-24H,6-10,12-14,16,18H2,1-5H3/t21-,22+,23+,24+/m1/s1
InChIKeyOBXBFZYARHATIU-SBFWRKJZSA-N
XLogP5.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate with MolForge

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Related Compounds

methyl (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 12879965
methyl (E)-9-oxooctadec-10-enoate
CID 13173899
methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate
CID 154236506
methyl 3-[(Z)-[(3aR,4S,5S,6aS)-5-hydroxy-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate
CID 88694027
[2-oxo-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 20621474
methyl (Z)-undec-5-enoate
CID 11469683
methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
CID 57211613
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate
CID 70615508
methyl (Z)-9-[(2R)-2-[(Z)-hexadec-7-enyl]cyclopropylidene]non-5-enoate
CID 163001014
methyl dodec-5-enoate
CID 86010951
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate?
The IUPAC name of methyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate (CID 70495716) is methyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate.
What is the SMILES notation for methyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate?
The canonical SMILES for methyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate is CCCCCC(=O)C=C[C@H]1[C@H]2CCC(=CCCCC(=O)OC)[C@@H]2C[C@@H]1OC(C)(C)OC.
What is the InChIKey of methyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate?
The InChIKey is OBXBFZYARHATIU-SBFWRKJZSA-N. The full InChI is InChI=1S/C26H42O5/c1-6-7-8-12-20(27)15-17-22-21-16-14-19(11-9-10-13-25(28)29-4)23(21)18-24(22)31-26(2,3)30-5/h11,15,17,21-24H,6-10,12-14,16,18H2,1-5H3/t21-,22+,23+,24+/m1/s1.
What are the key properties of methyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate?
methyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate has a molecular weight of 434.62 g/mol, XLogP of 5.78, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,4S,5S,6aR)-5-(2-methoxypropan-2-yloxy)-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ylidene]pentanoate is sourced from PubChem (CID 70495716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).