2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid

C20H24O4 — CID 124780057

IUPAC2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid
SMILESO=C(O)C[C@H]1C[C@H]2[C@H]3C[C@@H](CC(=O)O)[C@H]4[C@H]3C3C5[C@@H](C=C[C@H]54)[C@@H]1[C@H]32
InChIInChI=1S/C20H24O4/c21-13(22)5-7-3-11-12-4-8(6-14(23)24)16-10-2-1-9-15(7)18(11)20(17(9)10)19(12)16/h1-2,7-12,15-20H,3-6H2,(H,21,22)(H,23,24)/t7-,8+,9-,10-,11+,12-,15+,16+,17?,18-,19+,20?/m0/s1
InChIKeyCSFXZVCEJJRBRM-AVXCLORQSA-N
MW328.41 g/mol
LogP2.75
Rot. Bonds4

About 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid

2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid (PubChem CID 124780057) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid
PubChem CID124780057
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid
SMILESO=C(O)C[C@H]1C[C@H]2[C@H]3C[C@@H](CC(=O)O)[C@H]4[C@H]3C3C5[C@@H](C=C[C@H]54)[C@@H]1[C@H]32
InChIInChI=1S/C20H24O4/c21-13(22)5-7-3-11-12-4-8(6-14(23)24)16-10-2-1-9-15(7)18(11)20(17(9)10)19(12)16/h1-2,7-12,15-20H,3-6H2,(H,21,22)(H,23,24)/t7-,8+,9-,10-,11+,12-,15+,16+,17?,18-,19+,20?/m0/s1
InChIKeyCSFXZVCEJJRBRM-AVXCLORQSA-N
XLogP2.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid with MolForge

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Related Compounds

2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16R)-9-(cyanomethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetonitrile
CID 98557470
2-[(1R,2S)-2-fluorocyclopropyl]acetic acid
CID 162187891
2-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]acetic acid
CID 98048372
2-[(1R,3R,5R,7S)-6-(carboxymethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetic acid
CID 98164914
2-[(1R,2S)-2-(carboxymethyl)cyclobutyl]acetic acid
CID 11401026
2-[(1R,2R)-2-aminocyclopropyl]acetic acid;hydrochloride
CID 71769500
2-[(1S,2S)-2-aminocyclopropyl]acetic acid;hydrochloride
CID 71769504
2-(2-bromocyclopropyl)acetic acid
CID 12943906
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 102120201
(1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 98126498
(1S,4R,5S,6R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylic acid
CID 98556567
2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetic acid
CID 118622769

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid?
The IUPAC name of 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid (CID 124780057) is 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid is O=C(O)C[C@H]1C[C@H]2[C@H]3C[C@@H](CC(=O)O)[C@H]4[C@H]3C3C5[C@@H](C=C[C@H]54)[C@@H]1[C@H]32.
What is the InChIKey of 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid?
The InChIKey is CSFXZVCEJJRBRM-AVXCLORQSA-N. The full InChI is InChI=1S/C20H24O4/c21-13(22)5-7-3-11-12-4-8(6-14(23)24)16-10-2-1-9-15(7)18(11)20(17(9)10)19(12)16/h1-2,7-12,15-20H,3-6H2,(H,21,22)(H,23,24)/t7-,8+,9-,10-,11+,12-,15+,16+,17?,18-,19+,20?/m0/s1.
What are the key properties of 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid?
2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid has a molecular weight of 328.41 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid is sourced from PubChem (CID 124780057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).