(5aR,9aR)-4,5a-dihydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid

C19H26O5 — CID 163093049

IUPAC(5aR,9aR)-4,5a-dihydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)c2c(c1O)O[C@]1(O)C(C)(C)CCC[C@]21C
InChIInChI=1S/C19H26O5/c1-10(2)11-9-12(16(21)22)13-15(14(11)20)24-19(23)17(3,4)7-6-8-18(13,19)5/h9-10,20,23H,6-8H2,1-5H3,(H,21,22)/t18-,19-/m1/s1
InChIKeyKLOJCXCHQBUABA-RTBURBONSA-N
MW334.41 g/mol
LogP3.76
Rot. Bonds2

About (5aR,9aR)-4,5a-dihydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid

(5aR,9aR)-4,5a-dihydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid (PubChem CID 163093049) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (5aR,9aR)-4,5a-dihydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid.

Molecular Properties

Compound Name(5aR,9aR)-4,5a-dihydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid
PubChem CID163093049
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(5aR,9aR)-4,5a-dihydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)c2c(c1O)O[C@]1(O)C(C)(C)CCC[C@]21C
InChIInChI=1S/C19H26O5/c1-10(2)11-9-12(16(21)22)13-15(14(11)20)24-19(23)17(3,4)7-6-8-18(13,19)5/h9-10,20,23H,6-8H2,1-5H3,(H,21,22)/t18-,19-/m1/s1
InChIKeyKLOJCXCHQBUABA-RTBURBONSA-N
XLogP3.76
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-4,5a-dihydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid?
The IUPAC name of (5aR,9aR)-4,5a-dihydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid (CID 163093049) is (5aR,9aR)-4,5a-dihydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid.
What is the SMILES notation for (5aR,9aR)-4,5a-dihydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid?
The canonical SMILES for (5aR,9aR)-4,5a-dihydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid is CC(C)c1cc(C(=O)O)c2c(c1O)O[C@]1(O)C(C)(C)CCC[C@]21C.
What is the InChIKey of (5aR,9aR)-4,5a-dihydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid?
The InChIKey is KLOJCXCHQBUABA-RTBURBONSA-N. The full InChI is InChI=1S/C19H26O5/c1-10(2)11-9-12(16(21)22)13-15(14(11)20)24-19(23)17(3,4)7-6-8-18(13,19)5/h9-10,20,23H,6-8H2,1-5H3,(H,21,22)/t18-,19-/m1/s1.
What are the key properties of (5aR,9aR)-4,5a-dihydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid?
(5aR,9aR)-4,5a-dihydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid has a molecular weight of 334.41 g/mol, XLogP of 3.76, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-4,5a-dihydroxy-6,6,9a-trimethyl-3-propan-2-yl-8,9-dihydro-7H-dibenzofuran-1-carboxylic acid is sourced from PubChem (CID 163093049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).