3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-1,2-dioxine

C14H24O3 — CID 101035369

IUPAC3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-1,2-dioxine
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC1C=CCOO1
InChIInChI=1S/C14H24O3/c1-10(2)12-7-6-11(3)9-13(12)16-14-5-4-8-15-17-14/h4-5,10-14H,6-9H2,1-3H3/t11-,12+,13-,14?/m0/s1
InChIKeyHYAOTOPOTHKFJZ-WJLOJVBCSA-N
MW240.34 g/mol
LogP3.31
Rot. Bonds3

About 3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-1,2-dioxine

3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-1,2-dioxine (PubChem CID 101035369) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-1,2-dioxine.

Molecular Properties

Compound Name3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-1,2-dioxine
PubChem CID101035369
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-1,2-dioxine
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC1C=CCOO1
InChIInChI=1S/C14H24O3/c1-10(2)12-7-6-11(3)9-13(12)16-14-5-4-8-15-17-14/h4-5,10-14H,6-9H2,1-3H3/t11-,12+,13-,14?/m0/s1
InChIKeyHYAOTOPOTHKFJZ-WJLOJVBCSA-N
XLogP3.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-1,2-dioxine?
The IUPAC name of 3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-1,2-dioxine (CID 101035369) is 3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-1,2-dioxine.
What is the SMILES notation for 3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-1,2-dioxine?
The canonical SMILES for 3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-1,2-dioxine is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC1C=CCOO1.
What is the InChIKey of 3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-1,2-dioxine?
The InChIKey is HYAOTOPOTHKFJZ-WJLOJVBCSA-N. The full InChI is InChI=1S/C14H24O3/c1-10(2)12-7-6-11(3)9-13(12)16-14-5-4-8-15-17-14/h4-5,10-14H,6-9H2,1-3H3/t11-,12+,13-,14?/m0/s1.
What are the key properties of 3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-1,2-dioxine?
3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-1,2-dioxine has a molecular weight of 240.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-1,2-dioxine is sourced from PubChem (CID 101035369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).