(E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid

C22H34O5 — CID 163997418

IUPAC(E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid
SMILESCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(O)[C@@H]1CCCC/C=C/C(=O)O
InChIInChI=1S/C22H34O5/c1-3-4-7-10-16(2)19(23)14-13-18-17(20(24)15-21(18)25)11-8-5-6-9-12-22(26)27/h9,12-14,16-21,23-25H,3,5-6,8,10-11,15H2,1-2H3,(H,26,27)/b12-9+,14-13+/t16-,17+,18+,19+,20?,21+/m0/s1
InChIKeyUFXWPNINJKOUSD-XDRCXBJNSA-N
MW378.51 g/mol
LogP2.90
Rot. Bonds10

About (E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid

(E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid (PubChem CID 163997418) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid
PubChem CID163997418
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid
SMILESCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(O)[C@@H]1CCCC/C=C/C(=O)O
InChIInChI=1S/C22H34O5/c1-3-4-7-10-16(2)19(23)14-13-18-17(20(24)15-21(18)25)11-8-5-6-9-12-22(26)27/h9,12-14,16-21,23-25H,3,5-6,8,10-11,15H2,1-2H3,(H,26,27)/b12-9+,14-13+/t16-,17+,18+,19+,20?,21+/m0/s1
InChIKeyUFXWPNINJKOUSD-XDRCXBJNSA-N
XLogP2.90
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.90
H-Bond Donors ≤ 54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate
CID 157364410
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-2-enoic acid
CID 68921602
7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid
CID 57191528
methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate
CID 139626842
(5Z,8R,9E)-10-[(1R,2S,3S,5R)-3,5-dihydroxy-2-pentylcyclopentyl]-8-hydroxydeca-5,9-dienoic acid
CID 10546074
(E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid
CID 162577264
5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid
CID 171116154
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid
CID 22817093
5-[3,3-difluoro-5-hydroxy-4-(3-hydroxy-4-methylnon-1-en-6-ynyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate
CID 171318979
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1R,2R,3R,5S)-2-[(Z,3S,7R)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 125183255
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid?
The IUPAC name of (E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid (CID 163997418) is (E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid.
What is the SMILES notation for (E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid?
The canonical SMILES for (E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid is CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(O)[C@@H]1CCCC/C=C/C(=O)O.
What is the InChIKey of (E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid?
The InChIKey is UFXWPNINJKOUSD-XDRCXBJNSA-N. The full InChI is InChI=1S/C22H34O5/c1-3-4-7-10-16(2)19(23)14-13-18-17(20(24)15-21(18)25)11-8-5-6-9-12-22(26)27/h9,12-14,16-21,23-25H,3,5-6,8,10-11,15H2,1-2H3,(H,26,27)/b12-9+,14-13+/t16-,17+,18+,19+,20?,21+/m0/s1.
What are the key properties of (E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid?
(E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid has a molecular weight of 378.51 g/mol, XLogP of 2.90, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid is sourced from PubChem (CID 163997418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).