(5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol

C28H42O5 — CID 153353528

IUPAC(5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol
SMILESCC#CCC(C)C(=O)/C=C/C1[C@H]2C/C(=C/CCCC=O)C[C@H]2C[C@H]1OC1CCCCO1.CO
InChIInChI=1S/C27H38O4.CH4O/c1-3-4-10-20(2)25(29)14-13-23-24-18-21(11-6-5-8-15-28)17-22(24)19-26(23)31-27-12-7-9-16-30-27;1-2/h11,13-15,20,22-24,26-27H,5-10,12,16-19H2,1-2H3;2H,1H3/b14-13+,21-11+;/t20?,22-,23?,24-,26+,27?;/m0./s1
InChIKeyRWUWUCVXONWWGB-ODWTXQMRSA-N
MW458.64 g/mol
LogP5.02
Rot. Bonds10

About (5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol

(5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol (PubChem CID 153353528) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is (5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol.

Molecular Properties

Compound Name(5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol
PubChem CID153353528
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name(5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol
SMILESCC#CCC(C)C(=O)/C=C/C1[C@H]2C/C(=C/CCCC=O)C[C@H]2C[C@H]1OC1CCCCO1.CO
InChIInChI=1S/C27H38O4.CH4O/c1-3-4-10-20(2)25(29)14-13-23-24-18-21(11-6-5-8-15-28)17-22(24)19-26(23)31-27-12-7-9-16-30-27;1-2/h11,13-15,20,22-24,26-27H,5-10,12,16-19H2,1-2H3;2H,1H3/b14-13+,21-11+;/t20?,22-,23?,24-,26+,27?;/m0./s1
InChIKeyRWUWUCVXONWWGB-ODWTXQMRSA-N
XLogP5.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol with MolForge

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Related Compounds

methyl (5E)-5-[(4R,5S)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208551
methyl (5E)-5-[(3aS,4R,5R)-4-[(E,4R)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208525
2-[(3aS,4R,5R,6aS)-4-[(Z,3S,4S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 70357813
(5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 139600983
methyl (4Z)-4-[(3aS,4R,5R)-5-hydroxy-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butanoate
CID 170376075
(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 67928158
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
(5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 146208486
methyl (5E)-5-[(3aS,4R,6aR)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 167261303
(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
tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate
CID 11092178
(3aS,4R,5R,6aR)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 18648334

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol?
The IUPAC name of (5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol (CID 153353528) is (5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol.
What is the SMILES notation for (5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol?
The canonical SMILES for (5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol is CC#CCC(C)C(=O)/C=C/C1[C@H]2C/C(=C/CCCC=O)C[C@H]2C[C@H]1OC1CCCCO1.CO.
What is the InChIKey of (5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol?
The InChIKey is RWUWUCVXONWWGB-ODWTXQMRSA-N. The full InChI is InChI=1S/C27H38O4.CH4O/c1-3-4-10-20(2)25(29)14-13-23-24-18-21(11-6-5-8-15-28)17-22(24)19-26(23)31-27-12-7-9-16-30-27;1-2/h11,13-15,20,22-24,26-27H,5-10,12,16-19H2,1-2H3;2H,1H3/b14-13+,21-11+;/t20?,22-,23?,24-,26+,27?;/m0./s1.
What are the key properties of (5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol?
(5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol has a molecular weight of 458.64 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol is sourced from PubChem (CID 153353528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).