5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid

C23H30O5 — CID 139332182

IUPAC5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid
SMILESCc1cc2c(c(O)c1C(=O)O)C=CC(C)(CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)O2
InChIInChI=1S/C23H30O5/c1-13-12-18-16(20(25)19(13)21(26)27)8-9-22(4,28-18)10-11-23(5)14(2)6-7-17(24)15(23)3/h8-9,12,14-15,25H,6-7,10-11H2,1-5H3,(H,26,27)/t14-,15+,22?,23+/m1/s1
InChIKeyZABBAXBVMFENOQ-NBWMVHFESA-N
MW386.49 g/mol
LogP4.98
Rot. Bonds4

About 5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid

5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid (PubChem CID 139332182) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid
PubChem CID139332182
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid
SMILESCc1cc2c(c(O)c1C(=O)O)C=CC(C)(CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)O2
InChIInChI=1S/C23H30O5/c1-13-12-18-16(20(25)19(13)21(26)27)8-9-22(4,28-18)10-11-23(5)14(2)6-7-17(24)15(23)3/h8-9,12,14-15,25H,6-7,10-11H2,1-5H3,(H,26,27)/t14-,15+,22?,23+/m1/s1
InChIKeyZABBAXBVMFENOQ-NBWMVHFESA-N
XLogP4.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid?
The IUPAC name of 5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid (CID 139332182) is 5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid?
The canonical SMILES for 5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid is Cc1cc2c(c(O)c1C(=O)O)C=CC(C)(CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)O2.
What is the InChIKey of 5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid?
The InChIKey is ZABBAXBVMFENOQ-NBWMVHFESA-N. The full InChI is InChI=1S/C23H30O5/c1-13-12-18-16(20(25)19(13)21(26)27)8-9-22(4,28-18)10-11-23(5)14(2)6-7-17(24)15(23)3/h8-9,12,14-15,25H,6-7,10-11H2,1-5H3,(H,26,27)/t14-,15+,22?,23+/m1/s1.
What are the key properties of 5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid?
5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid has a molecular weight of 386.49 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid is sourced from PubChem (CID 139332182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).