(1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one

C16H26O7 — CID 54521802

IUPAC(1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC(=O)[C@]1(C)C[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H26O7/c1-15(2)7-4-10(18)16(15,3)5-8(7)22-14-13(21)12(20)11(19)9(6-17)23-14/h7-9,11-14,17,19-21H,4-6H2,1-3H3/t7-,8+,9+,11+,12-,13+,14+,16-/m0/s1
InChIKeyYQIHQJXXKNXTBN-OWJZKWCUSA-N
MW330.38 g/mol
LogP-0.80
Rot. Bonds3

About (1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one

(1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one (PubChem CID 54521802) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one
PubChem CID54521802
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name(1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC(=O)[C@]1(C)C[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H26O7/c1-15(2)7-4-10(18)16(15,3)5-8(7)22-14-13(21)12(20)11(19)9(6-17)23-14/h7-9,11-14,17,19-21H,4-6H2,1-3H3/t7-,8+,9+,11+,12-,13+,14+,16-/m0/s1
InChIKeyYQIHQJXXKNXTBN-OWJZKWCUSA-N
XLogP-0.80
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one (CID 54521802) is (1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC(=O)[C@]1(C)C[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one?
The InChIKey is YQIHQJXXKNXTBN-OWJZKWCUSA-N. The full InChI is InChI=1S/C16H26O7/c1-15(2)7-4-10(18)16(15,3)5-8(7)22-14-13(21)12(20)11(19)9(6-17)23-14/h7-9,11-14,17,19-21H,4-6H2,1-3H3/t7-,8+,9+,11+,12-,13+,14+,16-/m0/s1.
What are the key properties of (1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one?
(1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one has a molecular weight of 330.38 g/mol, XLogP of -0.80, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-1,7,7-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 54521802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).