(3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate

C19H32O4 — CID 123688905

IUPAC(3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OC12CC3CC1(O)CC3(O)C2
InChIInChI=1S/C19H32O4/c1-12(2)16(6,9-15(3,4)5)14(20)23-19-8-13-7-18(19,22)10-17(13,21)11-19/h12-13,21-22H,7-11H2,1-6H3
InChIKeyHUZARUCWNXBUAV-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.05
Rot. Bonds4

About (3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate

(3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 123688905) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name(3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID123688905
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OC12CC3CC1(O)CC3(O)C2
InChIInChI=1S/C19H32O4/c1-12(2)16(6,9-15(3,4)5)14(20)23-19-8-13-7-18(19,22)10-17(13,21)11-19/h12-13,21-22H,7-11H2,1-6H3
InChIKeyHUZARUCWNXBUAV-UHFFFAOYSA-N
XLogP3.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate with MolForge

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Related Compounds

[3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123343380
[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123343077
[3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123918559
2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123494424
(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 70972020
1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123702828
2-(3-ethyl-1,5-dimethylcyclohexyl)propan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123681834
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123862348
(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123932868
1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123956251
(3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 123488126
tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123557963

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of (3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 123688905) is (3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for (3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for (3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate is CC(C)C(C)(CC(C)(C)C)C(=O)OC12CC3CC1(O)CC3(O)C2.
What is the InChIKey of (3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is HUZARUCWNXBUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-12(2)16(6,9-15(3,4)5)14(20)23-19-8-13-7-18(19,22)10-17(13,21)11-19/h12-13,21-22H,7-11H2,1-6H3.
What are the key properties of (3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
(3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 324.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123688905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).