2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid

C22H30O5 — CID 10407068

IUPAC2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid
SMILESCCC#CCC(C)C(O)C#CC1[C@H](O)C[C@@H]2C/C(=C/COCC(=O)O)C[C@H]12
InChIInChI=1S/C22H30O5/c1-3-4-5-6-15(2)20(23)8-7-18-19-12-16(9-10-27-14-22(25)26)11-17(19)13-21(18)24/h9,15,17-21,23-24H,3,6,10-14H2,1-2H3,(H,25,26)/b16-9-/t15?,17-,18?,19-,20?,21+/m0/s1
InChIKeyARUGKOZUKWAXDS-ZWEMAACPSA-N
MW374.48 g/mol
LogP2.22
Rot. Bonds6

About 2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid

2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid (PubChem CID 10407068) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid
PubChem CID10407068
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid
SMILESCCC#CCC(C)C(O)C#CC1[C@H](O)C[C@@H]2C/C(=C/COCC(=O)O)C[C@H]12
InChIInChI=1S/C22H30O5/c1-3-4-5-6-15(2)20(23)8-7-18-19-12-16(9-10-27-14-22(25)26)11-17(19)13-21(18)24/h9,15,17-21,23-24H,3,6,10-14H2,1-2H3,(H,25,26)/b16-9-/t15?,17-,18?,19-,20?,21+/m0/s1
InChIKeyARUGKOZUKWAXDS-ZWEMAACPSA-N
XLogP2.22
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-2-[(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid
CID 92846169
2-[2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-4-methyl-3-propanoyloxynona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid
CID 123612821
2-[(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid
CID 118474337
tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate
CID 101383700
(5E)-5-[(3aS,5R,6aS)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 101341593
[(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 10408321
(2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 14578731
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 178183952
(5E)-5-[(3aS,4R,5S,6aR)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 95065604
2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 18608645
(1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 91116754
5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 146208488

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid (CID 10407068) is 2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid is CCC#CCC(C)C(O)C#CC1[C@H](O)C[C@@H]2C/C(=C/COCC(=O)O)C[C@H]12.
What is the InChIKey of 2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid?
The InChIKey is ARUGKOZUKWAXDS-ZWEMAACPSA-N. The full InChI is InChI=1S/C22H30O5/c1-3-4-5-6-15(2)20(23)8-7-18-19-12-16(9-10-27-14-22(25)26)11-17(19)13-21(18)24/h9,15,17-21,23-24H,3,6,10-14H2,1-2H3,(H,25,26)/b16-9-/t15?,17-,18?,19-,20?,21+/m0/s1.
What are the key properties of 2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid?
2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid has a molecular weight of 374.48 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(3aS,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid is sourced from PubChem (CID 10407068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).