(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran

C14H26O2S — CID 101439979

IUPAC(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran
SMILESCCC[C@@H]1C=C[C@@H](C)[C@H](CS(=O)C(C)(C)C)O1
InChIInChI=1S/C14H26O2S/c1-6-7-12-9-8-11(2)13(16-12)10-17(15)14(3,4)5/h8-9,11-13H,6-7,10H2,1-5H3/t11-,12-,13+,17?/m1/s1
InChIKeyDNEMOYJTQZUNFA-CBOPYJBQSA-N
MW258.43 g/mol
LogP3.29
Rot. Bonds4

About (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran

(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran (PubChem CID 101439979) has the molecular formula C14H26O2S and a molecular weight of 258.43 g/mol. Its IUPAC name is (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran
PubChem CID101439979
Molecular FormulaC14H26O2S
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran
SMILESCCC[C@@H]1C=C[C@@H](C)[C@H](CS(=O)C(C)(C)C)O1
InChIInChI=1S/C14H26O2S/c1-6-7-12-9-8-11(2)13(16-12)10-17(15)14(3,4)5/h8-9,11-13H,6-7,10H2,1-5H3/t11-,12-,13+,17?/m1/s1
InChIKeyDNEMOYJTQZUNFA-CBOPYJBQSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene
CID 123516418
7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide
CID 147711106
(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran
CID 101439978
3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran
CID 102217976

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran?
The IUPAC name of (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran (CID 101439979) is (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran?
The canonical SMILES for (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran is CCC[C@@H]1C=C[C@@H](C)[C@H](CS(=O)C(C)(C)C)O1.
What is the InChIKey of (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran?
The InChIKey is DNEMOYJTQZUNFA-CBOPYJBQSA-N. The full InChI is InChI=1S/C14H26O2S/c1-6-7-12-9-8-11(2)13(16-12)10-17(15)14(3,4)5/h8-9,11-13H,6-7,10H2,1-5H3/t11-,12-,13+,17?/m1/s1.
What are the key properties of (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran?
(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran has a molecular weight of 258.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 101439979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).