(3-methyl-2-propan-2-ylcyclohexyl) (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylate

C17H30O8 — CID 22845335

IUPAC(3-methyl-2-propan-2-ylcyclohexyl) (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESCC(C)C1C(C)CCCC1OC(=O)[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H30O8/c1-8(2)12-9(3)5-4-6-10(12)24-16(22)17(23)15(21)14(20)13(19)11(7-18)25-17/h8-15,18-21,23H,4-7H2,1-3H3/t9?,10?,11-,12?,13-,14+,15-,17+/m1/s1
InChIKeyZHJJWIYOZXLZJU-DCOZZFOQSA-N
MW362.42 g/mol
LogP-0.85
Rot. Bonds4

About (3-methyl-2-propan-2-ylcyclohexyl) (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylate

(3-methyl-2-propan-2-ylcyclohexyl) (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylate (PubChem CID 22845335) has the molecular formula C17H30O8 and a molecular weight of 362.42 g/mol. Its IUPAC name is (3-methyl-2-propan-2-ylcyclohexyl) (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-2-propan-2-ylcyclohexyl) (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylate
PubChem CID22845335
Molecular FormulaC17H30O8
Molecular Weight362.42 g/mol
Exact Mass362.19
IUPAC Name(3-methyl-2-propan-2-ylcyclohexyl) (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESCC(C)C1C(C)CCCC1OC(=O)[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H30O8/c1-8(2)12-9(3)5-4-6-10(12)24-16(22)17(23)15(21)14(20)13(19)11(7-18)25-17/h8-15,18-21,23H,4-7H2,1-3H3/t9?,10?,11-,12?,13-,14+,15-,17+/m1/s1
InChIKeyZHJJWIYOZXLZJU-DCOZZFOQSA-N
XLogP-0.85
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-propan-2-ylcyclohexyl) (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The IUPAC name of (3-methyl-2-propan-2-ylcyclohexyl) (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylate (CID 22845335) is (3-methyl-2-propan-2-ylcyclohexyl) (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylate.
What is the SMILES notation for (3-methyl-2-propan-2-ylcyclohexyl) (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The canonical SMILES for (3-methyl-2-propan-2-ylcyclohexyl) (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylate is CC(C)C1C(C)CCCC1OC(=O)[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3-methyl-2-propan-2-ylcyclohexyl) (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The InChIKey is ZHJJWIYOZXLZJU-DCOZZFOQSA-N. The full InChI is InChI=1S/C17H30O8/c1-8(2)12-9(3)5-4-6-10(12)24-16(22)17(23)15(21)14(20)13(19)11(7-18)25-17/h8-15,18-21,23H,4-7H2,1-3H3/t9?,10?,11-,12?,13-,14+,15-,17+/m1/s1.
What are the key properties of (3-methyl-2-propan-2-ylcyclohexyl) (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
(3-methyl-2-propan-2-ylcyclohexyl) (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylate has a molecular weight of 362.42 g/mol, XLogP of -0.85, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-propan-2-ylcyclohexyl) (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylate is sourced from PubChem (CID 22845335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).