(4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one

C16H26O7 — CID 98050833

IUPAC(4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H26O7/c1-8-4-9(18)5-16(2,3)10(8)7-22-15-14(21)13(20)12(19)11(6-17)23-15/h4,10-15,17,19-21H,5-7H2,1-3H3/t10-,11+,12+,13-,14+,15+/m0/s1
InChIKeyFOONTNRMWNJWCL-MZHQWRCYSA-N
MW330.38 g/mol
LogP-0.64
Rot. Bonds4

About (4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one

(4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one (PubChem CID 98050833) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is (4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
PubChem CID98050833
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name(4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H26O7/c1-8-4-9(18)5-16(2,3)10(8)7-22-15-14(21)13(20)12(19)11(6-17)23-15/h4,10-15,17,19-21H,5-7H2,1-3H3/t10-,11+,12+,13-,14+,15+/m0/s1
InChIKeyFOONTNRMWNJWCL-MZHQWRCYSA-N
XLogP-0.64
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one?
The IUPAC name of (4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one (CID 98050833) is (4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one?
The canonical SMILES for (4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)[C@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one?
The InChIKey is FOONTNRMWNJWCL-MZHQWRCYSA-N. The full InChI is InChI=1S/C16H26O7/c1-8-4-9(18)5-16(2,3)10(8)7-22-15-14(21)13(20)12(19)11(6-17)23-15/h4,10-15,17,19-21H,5-7H2,1-3H3/t10-,11+,12+,13-,14+,15+/m0/s1.
What are the key properties of (4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one?
(4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one has a molecular weight of 330.38 g/mol, XLogP of -0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 98050833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).