(E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid

C16H22O5 — CID 23892782

IUPAC(E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
SMILESC[C@@H](CC/C=C/C(=O)O)[C@@H](O)c1cccc(OCCO)c1
InChIInChI=1S/C16H22O5/c1-12(5-2-3-8-15(18)19)16(20)13-6-4-7-14(11-13)21-10-9-17/h3-4,6-8,11-12,16-17,20H,2,5,9-10H2,1H3,(H,18,19)/b8-3+/t12-,16+/m0/s1
InChIKeyCSBJVLGXSJMDJK-IYRCXIFCSA-N
MW294.35 g/mol
LogP2.15
Rot. Bonds9

About (E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid

(E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid (PubChem CID 23892782) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
PubChem CID23892782
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
SMILESC[C@@H](CC/C=C/C(=O)O)[C@@H](O)c1cccc(OCCO)c1
InChIInChI=1S/C16H22O5/c1-12(5-2-3-8-15(18)19)16(20)13-6-4-7-14(11-13)21-10-9-17/h3-4,6-8,11-12,16-17,20H,2,5,9-10H2,1H3,(H,18,19)/b8-3+/t12-,16+/m0/s1
InChIKeyCSBJVLGXSJMDJK-IYRCXIFCSA-N
XLogP2.15
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]hept-2-enoic acid
CID 23749970
(E,6S,7R)-N-(2-aminophenyl)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
CID 23779048
(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23920927
[(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
CID 23749966
(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23750057
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23892902
ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate
CID 23760348
(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865143
(E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
CID 23864980
(1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol
CID 23892783
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate
CID 23865122
(E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865139

Frequently Asked Questions

What is the IUPAC name of (E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid?
The IUPAC name of (E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid (CID 23892782) is (E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid.
What is the SMILES notation for (E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid?
The canonical SMILES for (E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid is C[C@@H](CC/C=C/C(=O)O)[C@@H](O)c1cccc(OCCO)c1.
What is the InChIKey of (E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid?
The InChIKey is CSBJVLGXSJMDJK-IYRCXIFCSA-N. The full InChI is InChI=1S/C16H22O5/c1-12(5-2-3-8-15(18)19)16(20)13-6-4-7-14(11-13)21-10-9-17/h3-4,6-8,11-12,16-17,20H,2,5,9-10H2,1H3,(H,18,19)/b8-3+/t12-,16+/m0/s1.
What are the key properties of (E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid?
(E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid is sourced from PubChem (CID 23892782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).