(6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid

C17H22O4 — CID 110144355

IUPAC(6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)O)c1O)OC2(C)C
InChIInChI=1S/C17H22O4/c1-9-4-6-12-11(8-9)14-13(21-17(12,2)3)7-5-10(15(14)18)16(19)20/h5,7,9,11-12,18H,4,6,8H2,1-3H3,(H,19,20)/t9-,11-,12-/m1/s1
InChIKeyNYYDKMGOAGFOFU-YUSALJHKSA-N
MW290.36 g/mol
LogP3.78
Rot. Bonds1

About (6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid

(6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid (PubChem CID 110144355) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid.

Molecular Properties

Compound Name(6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid
PubChem CID110144355
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)O)c1O)OC2(C)C
InChIInChI=1S/C17H22O4/c1-9-4-6-12-11(8-9)14-13(21-17(12,2)3)7-5-10(15(14)18)16(19)20/h5,7,9,11-12,18H,4,6,8H2,1-3H3,(H,19,20)/t9-,11-,12-/m1/s1
InChIKeyNYYDKMGOAGFOFU-YUSALJHKSA-N
XLogP3.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid?
The IUPAC name of (6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid (CID 110144355) is (6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid.
What is the SMILES notation for (6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid?
The canonical SMILES for (6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid is C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)O)c1O)OC2(C)C.
What is the InChIKey of (6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid?
The InChIKey is NYYDKMGOAGFOFU-YUSALJHKSA-N. The full InChI is InChI=1S/C17H22O4/c1-9-4-6-12-11(8-9)14-13(21-17(12,2)3)7-5-10(15(14)18)16(19)20/h5,7,9,11-12,18H,4,6,8H2,1-3H3,(H,19,20)/t9-,11-,12-/m1/s1.
What are the key properties of (6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid?
(6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid is sourced from PubChem (CID 110144355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).