(6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid

C18H22O4 — CID 145131186

IUPAC(6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
SMILESCC1=CC2c3c(cc(C)c(C(=O)O)c3O)OC(C)(C)[C@@H]2CC1
InChIInChI=1S/C18H22O4/c1-9-5-6-12-11(7-9)15-13(22-18(12,3)4)8-10(2)14(16(15)19)17(20)21/h7-8,11-12,19H,5-6H2,1-4H3,(H,20,21)/t11?,12-/m1/s1
InChIKeyBWFHYGJGKLAXKO-PIJUOVFKSA-N
MW302.37 g/mol
LogP4.01
Rot. Bonds1

About (6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid

(6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid (PubChem CID 145131186) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid.

Molecular Properties

Compound Name(6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
PubChem CID145131186
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
SMILESCC1=CC2c3c(cc(C)c(C(=O)O)c3O)OC(C)(C)[C@@H]2CC1
InChIInChI=1S/C18H22O4/c1-9-5-6-12-11(7-9)15-13(22-18(12,3)4)8-10(2)14(16(15)19)17(20)21/h7-8,11-12,19H,5-6H2,1-4H3,(H,20,21)/t11?,12-/m1/s1
InChIKeyBWFHYGJGKLAXKO-PIJUOVFKSA-N
XLogP4.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid?
The IUPAC name of (6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid (CID 145131186) is (6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid.
What is the SMILES notation for (6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid?
The canonical SMILES for (6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid is CC1=CC2c3c(cc(C)c(C(=O)O)c3O)OC(C)(C)[C@@H]2CC1.
What is the InChIKey of (6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid?
The InChIKey is BWFHYGJGKLAXKO-PIJUOVFKSA-N. The full InChI is InChI=1S/C18H22O4/c1-9-5-6-12-11(7-9)15-13(22-18(12,3)4)8-10(2)14(16(15)19)17(20)21/h7-8,11-12,19H,5-6H2,1-4H3,(H,20,21)/t11?,12-/m1/s1.
What are the key properties of (6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid?
(6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 4.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid is sourced from PubChem (CID 145131186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).