2,3,4,5,6-pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

C17H32O7 — CID 21426271

IUPAC2,3,4,5,6-pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCC1CCC(C(C)C)C(C(=O)OCC(O)C(O)C(O)C(O)CO)C1
InChIInChI=1S/C17H32O7/c1-9(2)11-5-4-10(3)6-12(11)17(23)24-8-14(20)16(22)15(21)13(19)7-18/h9-16,18-22H,4-8H2,1-3H3
InChIKeyPAQOZFHLPQDJDQ-UHFFFAOYSA-N
MW348.44 g/mol
LogP-0.33
Rot. Bonds8

About 2,3,4,5,6-pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

2,3,4,5,6-pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 21426271) has the molecular formula C17H32O7 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
PubChem CID21426271
Molecular FormulaC17H32O7
Molecular Weight348.44 g/mol
Exact Mass348.21
IUPAC Name2,3,4,5,6-pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCC1CCC(C(C)C)C(C(=O)OCC(O)C(O)C(O)C(O)CO)C1
InChIInChI=1S/C17H32O7/c1-9(2)11-5-4-10(3)6-12(11)17(23)24-8-14(20)16(22)15(21)13(19)7-18/h9-16,18-22H,4-8H2,1-3H3
InChIKeyPAQOZFHLPQDJDQ-UHFFFAOYSA-N
XLogP-0.33
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of 2,3,4,5,6-pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (CID 21426271) is 2,3,4,5,6-pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for 2,3,4,5,6-pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is CC1CCC(C(C)C)C(C(=O)OCC(O)C(O)C(O)C(O)CO)C1.
What is the InChIKey of 2,3,4,5,6-pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is PAQOZFHLPQDJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O7/c1-9(2)11-5-4-10(3)6-12(11)17(23)24-8-14(20)16(22)15(21)13(19)7-18/h9-16,18-22H,4-8H2,1-3H3.
What are the key properties of 2,3,4,5,6-pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
2,3,4,5,6-pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of -0.33, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxyhexyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 21426271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).