(3R)-3-hydroxy-8-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid

C22H30O6 — CID 162883570

IUPAC(3R)-3-hydroxy-8-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid
SMILESC[C@@H](CCc1cc(C(=O)O)cc2c1OC(C)(C)[C@H](O)C2)C(=O)C=CC(C)(C)O
InChIInChI=1S/C22H30O6/c1-13(17(23)8-9-21(2,3)27)6-7-14-10-16(20(25)26)11-15-12-18(24)22(4,5)28-19(14)15/h8-11,13,18,24,27H,6-7,12H2,1-5H3,(H,25,26)/t13-,18+/m0/s1
InChIKeyQZXXPHOCAQMZNS-SCLBCKFNSA-N
MW390.48 g/mol
LogP2.92
Rot. Bonds7

About (3R)-3-hydroxy-8-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid

(3R)-3-hydroxy-8-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid (PubChem CID 162883570) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is (3R)-3-hydroxy-8-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-8-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid
PubChem CID162883570
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name(3R)-3-hydroxy-8-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid
SMILESC[C@@H](CCc1cc(C(=O)O)cc2c1OC(C)(C)[C@H](O)C2)C(=O)C=CC(C)(C)O
InChIInChI=1S/C22H30O6/c1-13(17(23)8-9-21(2,3)27)6-7-14-10-16(20(25)26)11-15-12-18(24)22(4,5)28-19(14)15/h8-11,13,18,24,27H,6-7,12H2,1-5H3,(H,25,26)/t13-,18+/m0/s1
InChIKeyQZXXPHOCAQMZNS-SCLBCKFNSA-N
XLogP2.92
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-8-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid?
The IUPAC name of (3R)-3-hydroxy-8-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid (CID 162883570) is (3R)-3-hydroxy-8-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid.
What is the SMILES notation for (3R)-3-hydroxy-8-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid?
The canonical SMILES for (3R)-3-hydroxy-8-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid is C[C@@H](CCc1cc(C(=O)O)cc2c1OC(C)(C)[C@H](O)C2)C(=O)C=CC(C)(C)O.
What is the InChIKey of (3R)-3-hydroxy-8-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid?
The InChIKey is QZXXPHOCAQMZNS-SCLBCKFNSA-N. The full InChI is InChI=1S/C22H30O6/c1-13(17(23)8-9-21(2,3)27)6-7-14-10-16(20(25)26)11-15-12-18(24)22(4,5)28-19(14)15/h8-11,13,18,24,27H,6-7,12H2,1-5H3,(H,25,26)/t13-,18+/m0/s1.
What are the key properties of (3R)-3-hydroxy-8-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid?
(3R)-3-hydroxy-8-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-8-[(3S)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid is sourced from PubChem (CID 162883570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).