(5-methyl-2-propan-2-ylcyclohexyl) [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbonate

C17H30O8 — CID 18643768

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbonate
SMILESCC1CCC(C(C)C)C(OC(=O)OC(C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C1
InChIInChI=1S/C17H30O8/c1-9(2)11-5-4-10(3)6-13(11)24-17(23)25-14(8-19)16(22)15(21)12(20)7-18/h8-16,18,20-22H,4-7H2,1-3H3/t10?,11?,12-,13?,14?,15-,16-/m1/s1
InChIKeyLIXAPJRYPHUDNI-CBXFUCDASA-N
MW362.42 g/mol
LogP0.24
Rot. Bonds8

About (5-methyl-2-propan-2-ylcyclohexyl) [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbonate

(5-methyl-2-propan-2-ylcyclohexyl) [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbonate (PubChem CID 18643768) has the molecular formula C17H30O8 and a molecular weight of 362.42 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbonate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbonate
PubChem CID18643768
Molecular FormulaC17H30O8
Molecular Weight362.42 g/mol
Exact Mass362.19
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbonate
SMILESCC1CCC(C(C)C)C(OC(=O)OC(C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C1
InChIInChI=1S/C17H30O8/c1-9(2)11-5-4-10(3)6-13(11)24-17(23)25-14(8-19)16(22)15(21)12(20)7-18/h8-16,18,20-22H,4-7H2,1-3H3/t10?,11?,12-,13?,14?,15-,16-/m1/s1
InChIKeyLIXAPJRYPHUDNI-CBXFUCDASA-N
XLogP0.24
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbonate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbonate (CID 18643768) is (5-methyl-2-propan-2-ylcyclohexyl) [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbonate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbonate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbonate is CC1CCC(C(C)C)C(OC(=O)OC(C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbonate?
The InChIKey is LIXAPJRYPHUDNI-CBXFUCDASA-N. The full InChI is InChI=1S/C17H30O8/c1-9(2)11-5-4-10(3)6-13(11)24-17(23)25-14(8-19)16(22)15(21)12(20)7-18/h8-16,18,20-22H,4-7H2,1-3H3/t10?,11?,12-,13?,14?,15-,16-/m1/s1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbonate?
(5-methyl-2-propan-2-ylcyclohexyl) [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbonate has a molecular weight of 362.42 g/mol, XLogP of 0.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) [(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbonate is sourced from PubChem (CID 18643768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).