(Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid

C19H32O9S2 — CID 134883771

IUPAC(Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid
SMILESCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H](OS(C)(=O)=O)C[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C19H32O9S2/c1-4-14(20)11-12-16-15(9-7-5-6-8-10-19(21)22)17(27-29(2,23)24)13-18(16)28-30(3,25)26/h5,7,11-12,14-18,20H,4,6,8-10,13H2,1-3H3,(H,21,22)/b7-5-,12-11+/t14-,15+,16+,17+,18-/m0/s1
InChIKeyDHAWYPFCPIPOBE-NBGGKVTESA-N
MW468.59 g/mol
LogP1.84
Rot. Bonds13

About (Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 134883771) has the molecular formula C19H32O9S2 and a molecular weight of 468.59 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid
PubChem CID134883771
Molecular FormulaC19H32O9S2
Molecular Weight468.59 g/mol
Exact Mass468.15
IUPAC Name(Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid
SMILESCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H](OS(C)(=O)=O)C[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C19H32O9S2/c1-4-14(20)11-12-16-15(9-7-5-6-8-10-19(21)22)17(27-29(2,23)24)13-18(16)28-30(3,25)26/h5,7,11-12,14-18,20H,4,6,8-10,13H2,1-3H3,(H,21,22)/b7-5-,12-11+/t14-,15+,16+,17+,18-/m0/s1
InChIKeyDHAWYPFCPIPOBE-NBGGKVTESA-N
XLogP1.84
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid
CID 173144662
7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid
CID 87720001
(Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88657565
(4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid
CID 131840456
(Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid
CID 88643382
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5E)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 124586049
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 57042448
(E)-7-[6-[(E)-3,7-dihydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 134159941
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid (CID 134883771) is (Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid is CC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H](OS(C)(=O)=O)C[C@@H]1OS(C)(=O)=O.
What is the InChIKey of (Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid?
The InChIKey is DHAWYPFCPIPOBE-NBGGKVTESA-N. The full InChI is InChI=1S/C19H32O9S2/c1-4-14(20)11-12-16-15(9-7-5-6-8-10-19(21)22)17(27-29(2,23)24)13-18(16)28-30(3,25)26/h5,7,11-12,14-18,20H,4,6,8-10,13H2,1-3H3,(H,21,22)/b7-5-,12-11+/t14-,15+,16+,17+,18-/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 468.59 g/mol, XLogP of 1.84, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 134883771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).