(6S)-3-iodo-6-(1-methylcyclopropyl)oxan-2-ol;(2S)-2-(1-methylcyclopropyl)-3,4-dihydro-2H-pyran

C18H29IO3 — CID 167700036

IUPAC(6S)-3-iodo-6-(1-methylcyclopropyl)oxan-2-ol;(2S)-2-(1-methylcyclopropyl)-3,4-dihydro-2H-pyran
SMILESCC1([C@@H]2CCC(I)C(O)O2)CC1.CC1([C@@H]2CCC=CO2)CC1
InChIInChI=1S/C9H15IO2.C9H14O/c1-9(4-5-9)7-3-2-6(10)8(11)12-7;1-9(5-6-9)8-4-2-3-7-10-8/h6-8,11H,2-5H2,1H3;3,7-8H,2,4-6H2,1H3/t6?,7-,8?;8-/m00/s1
InChIKeyYFWHXMJASQKNQB-ZLGBXYTOSA-N
MW420.33 g/mol
LogP4.57
Rot. Bonds2

About (6S)-3-iodo-6-(1-methylcyclopropyl)oxan-2-ol;(2S)-2-(1-methylcyclopropyl)-3,4-dihydro-2H-pyran

(6S)-3-iodo-6-(1-methylcyclopropyl)oxan-2-ol;(2S)-2-(1-methylcyclopropyl)-3,4-dihydro-2H-pyran (PubChem CID 167700036) has the molecular formula C18H29IO3 and a molecular weight of 420.33 g/mol. Its IUPAC name is (6S)-3-iodo-6-(1-methylcyclopropyl)oxan-2-ol;(2S)-2-(1-methylcyclopropyl)-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name(6S)-3-iodo-6-(1-methylcyclopropyl)oxan-2-ol;(2S)-2-(1-methylcyclopropyl)-3,4-dihydro-2H-pyran
PubChem CID167700036
Molecular FormulaC18H29IO3
Molecular Weight420.33 g/mol
Exact Mass420.12
IUPAC Name(6S)-3-iodo-6-(1-methylcyclopropyl)oxan-2-ol;(2S)-2-(1-methylcyclopropyl)-3,4-dihydro-2H-pyran
SMILESCC1([C@@H]2CCC(I)C(O)O2)CC1.CC1([C@@H]2CCC=CO2)CC1
InChIInChI=1S/C9H15IO2.C9H14O/c1-9(4-5-9)7-3-2-6(10)8(11)12-7;1-9(5-6-9)8-4-2-3-7-10-8/h6-8,11H,2-5H2,1H3;3,7-8H,2,4-6H2,1H3/t6?,7-,8?;8-/m00/s1
InChIKeyYFWHXMJASQKNQB-ZLGBXYTOSA-N
XLogP4.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-iodo-6-(1-methylcyclopropyl)oxan-2-ol;(2S)-2-(1-methylcyclopropyl)-3,4-dihydro-2H-pyran?
The IUPAC name of (6S)-3-iodo-6-(1-methylcyclopropyl)oxan-2-ol;(2S)-2-(1-methylcyclopropyl)-3,4-dihydro-2H-pyran (CID 167700036) is (6S)-3-iodo-6-(1-methylcyclopropyl)oxan-2-ol;(2S)-2-(1-methylcyclopropyl)-3,4-dihydro-2H-pyran.
What is the SMILES notation for (6S)-3-iodo-6-(1-methylcyclopropyl)oxan-2-ol;(2S)-2-(1-methylcyclopropyl)-3,4-dihydro-2H-pyran?
The canonical SMILES for (6S)-3-iodo-6-(1-methylcyclopropyl)oxan-2-ol;(2S)-2-(1-methylcyclopropyl)-3,4-dihydro-2H-pyran is CC1([C@@H]2CCC(I)C(O)O2)CC1.CC1([C@@H]2CCC=CO2)CC1.
What is the InChIKey of (6S)-3-iodo-6-(1-methylcyclopropyl)oxan-2-ol;(2S)-2-(1-methylcyclopropyl)-3,4-dihydro-2H-pyran?
The InChIKey is YFWHXMJASQKNQB-ZLGBXYTOSA-N. The full InChI is InChI=1S/C9H15IO2.C9H14O/c1-9(4-5-9)7-3-2-6(10)8(11)12-7;1-9(5-6-9)8-4-2-3-7-10-8/h6-8,11H,2-5H2,1H3;3,7-8H,2,4-6H2,1H3/t6?,7-,8?;8-/m00/s1.
What are the key properties of (6S)-3-iodo-6-(1-methylcyclopropyl)oxan-2-ol;(2S)-2-(1-methylcyclopropyl)-3,4-dihydro-2H-pyran?
(6S)-3-iodo-6-(1-methylcyclopropyl)oxan-2-ol;(2S)-2-(1-methylcyclopropyl)-3,4-dihydro-2H-pyran has a molecular weight of 420.33 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-iodo-6-(1-methylcyclopropyl)oxan-2-ol;(2S)-2-(1-methylcyclopropyl)-3,4-dihydro-2H-pyran is sourced from PubChem (CID 167700036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).