(5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C21H30O4 — CID 91746124

IUPAC(5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESO=C(O)CCC/C=C1\CC2CC(O)[C@H](C#CC3(O)CCCCC3)C2C1
InChIInChI=1S/C21H30O4/c22-19-14-16-12-15(6-2-3-7-20(23)24)13-18(16)17(19)8-11-21(25)9-4-1-5-10-21/h6,16-19,22,25H,1-5,7,9-10,12-14H2,(H,23,24)/b15-6+/t16?,17-,18?,19?/m1/s1
InChIKeyLGIPMFCHTFFLFR-SQVAYOITSA-N
MW346.47 g/mol
LogP3.27
Rot. Bonds4

About (5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

(5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 91746124) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name(5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
PubChem CID91746124
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESO=C(O)CCC/C=C1\CC2CC(O)[C@H](C#CC3(O)CCCCC3)C2C1
InChIInChI=1S/C21H30O4/c22-19-14-16-12-15(6-2-3-7-20(23)24)13-18(16)17(19)8-11-21(25)9-4-1-5-10-21/h6,16-19,22,25H,1-5,7,9-10,12-14H2,(H,23,24)/b15-6+/t16?,17-,18?,19?/m1/s1
InChIKeyLGIPMFCHTFFLFR-SQVAYOITSA-N
XLogP3.27
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

Iloprost
CID 5311181
iloprost r-isomer
CID 51397006
[3H]iloprost
CID 53320668
(5E)-5-[(3aS,4R,6S,6aS)-4-hydroxy-6-[(E,4S)-4-hydroxynon-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 44389847
5-[3,3a,4,5,6,6a-Hexahydro-5-hydroxy-4-(3-hydroxy-4-methyl-1-octen-6-ynyl)pentalen-2(1H)-ylidene]pentanoic acid
CID 20838499
(5Z)-5-[5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 9885245
5-cis Iloprost
CID 6435378
iloprost s-isomer
CID 11639089
(5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid
CID 15031382
(5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-6a-(5-hydroxypent-1-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid
CID 15031383
(5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-6a-(7-hydroxyhept-3-ynyl)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic acid
CID 44358652
(5E)-5-[(3aS,4S,5R,6aS)-4-[(3R)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-3,3-dimethylpentanoic acid
CID 44373156

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The IUPAC name of (5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 91746124) is (5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.
What is the SMILES notation for (5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The canonical SMILES for (5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is O=C(O)CCC/C=C1\CC2CC(O)[C@H](C#CC3(O)CCCCC3)C2C1.
What is the InChIKey of (5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The InChIKey is LGIPMFCHTFFLFR-SQVAYOITSA-N. The full InChI is InChI=1S/C21H30O4/c22-19-14-16-12-15(6-2-3-7-20(23)24)13-18(16)17(19)8-11-21(25)9-4-1-5-10-21/h6,16-19,22,25H,1-5,7,9-10,12-14H2,(H,23,24)/b15-6+/t16?,17-,18?,19?/m1/s1.
What are the key properties of (5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
(5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 346.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 91746124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).