(2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C17H22O6 — CID 16682606

IUPAC(2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCCCCO)C2)cc1
InChIInChI=1S/C17H22O6/c1-21-14-6-4-12(5-7-14)13-10-15(17(19)20)23-16(11-13)22-9-3-2-8-18/h4-7,10,13,16,18H,2-3,8-9,11H2,1H3,(H,19,20)/t13-,16+/m1/s1
InChIKeySRWMQDLUNCETKN-CJNGLKHVSA-N
MW322.36 g/mol
LogP2.28
Rot. Bonds8

About (2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 16682606) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID16682606
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name(2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCCCCO)C2)cc1
InChIInChI=1S/C17H22O6/c1-21-14-6-4-12(5-7-14)13-10-15(17(19)20)23-16(11-13)22-9-3-2-8-18/h4-7,10,13,16,18H,2-3,8-9,11H2,1H3,(H,19,20)/t13-,16+/m1/s1
InChIKeySRWMQDLUNCETKN-CJNGLKHVSA-N
XLogP2.28
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 16682606) is (2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is COc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCCCCO)C2)cc1.
What is the InChIKey of (2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is SRWMQDLUNCETKN-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H22O6/c1-21-14-6-4-12(5-7-14)13-10-15(17(19)20)23-16(11-13)22-9-3-2-8-18/h4-7,10,13,16,18H,2-3,8-9,11H2,1H3,(H,19,20)/t13-,16+/m1/s1.
What are the key properties of (2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 16682606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).