(3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate

C20H34O4 — CID 123488126

IUPAC(3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate
SMILESCC(C)C(C)(C(=O)OC12CC3CC(O)(CCCC3(O)C1)C2)C(C)C
InChIInChI=1S/C20H34O4/c1-13(2)17(5,14(3)4)16(21)24-19-10-15-9-18(22,11-19)7-6-8-20(15,23)12-19/h13-15,22-23H,6-12H2,1-5H3
InChIKeyGCSHQQPATTZXSW-UHFFFAOYSA-N
MW338.49 g/mol
LogP3.44
Rot. Bonds4

About (3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate

(3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate (PubChem CID 123488126) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Name(3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate
PubChem CID123488126
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate
SMILESCC(C)C(C)(C(=O)OC12CC3CC(O)(CCCC3(O)C1)C2)C(C)C
InChIInChI=1S/C20H34O4/c1-13(2)17(5,14(3)4)16(21)24-19-10-15-9-18(22,11-19)7-6-8-20(15,23)12-19/h13-15,22-23H,6-12H2,1-5H3
InChIKeyGCSHQQPATTZXSW-UHFFFAOYSA-N
XLogP3.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate?
The IUPAC name of (3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate (CID 123488126) is (3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate.
What is the SMILES notation for (3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate?
The canonical SMILES for (3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate is CC(C)C(C)(C(=O)OC12CC3CC(O)(CCCC3(O)C1)C2)C(C)C.
What is the InChIKey of (3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate?
The InChIKey is GCSHQQPATTZXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-13(2)17(5,14(3)4)16(21)24-19-10-15-9-18(22,11-19)7-6-8-20(15,23)12-19/h13-15,22-23H,6-12H2,1-5H3.
What are the key properties of (3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate?
(3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate has a molecular weight of 338.49 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 123488126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).