(5-methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C18H30O4 — CID 13374043

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2C3CCC(O3)C2CO)C1
InChIInChI=1S/C18H30O4/c1-10(2)12-5-4-11(3)8-16(12)22-18(20)17-13(9-19)14-6-7-15(17)21-14/h10-17,19H,4-9H2,1-3H3
InChIKeySCILORKCXMGPPA-UHFFFAOYSA-N
MW310.43 g/mol
LogP2.78
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 13374043) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID13374043
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2C3CCC(O3)C2CO)C1
InChIInChI=1S/C18H30O4/c1-10(2)12-5-4-11(3)8-16(12)22-18(20)17-13(9-19)14-6-7-15(17)21-14/h10-17,19H,4-9H2,1-3H3
InChIKeySCILORKCXMGPPA-UHFFFAOYSA-N
XLogP2.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 13374043) is (5-methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is CC1CCC(C(C)C)C(OC(=O)C2C3CCC(O3)C2CO)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SCILORKCXMGPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-10(2)12-5-4-11(3)8-16(12)22-18(20)17-13(9-19)14-6-7-15(17)21-14/h10-17,19H,4-9H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 13374043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).