(4-hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate

C16H22O4S — CID 135299822

IUPAC(4-hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate
SMILESCC(=O)OC1C(C)OC(Sc2ccccc2)CCC1(C)O
InChIInChI=1S/C16H22O4S/c1-11-15(20-12(2)17)16(3,18)10-9-14(19-11)21-13-7-5-4-6-8-13/h4-8,11,14-15,18H,9-10H2,1-3H3
InChIKeyBYZPVNOQDQIZCA-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.99
Rot. Bonds3

About (4-hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate

(4-hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate (PubChem CID 135299822) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is (4-hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate.

Molecular Properties

Compound Name(4-hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate
PubChem CID135299822
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name(4-hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate
SMILESCC(=O)OC1C(C)OC(Sc2ccccc2)CCC1(C)O
InChIInChI=1S/C16H22O4S/c1-11-15(20-12(2)17)16(3,18)10-9-14(19-11)21-13-7-5-4-6-8-13/h4-8,11,14-15,18H,9-10H2,1-3H3
InChIKeyBYZPVNOQDQIZCA-UHFFFAOYSA-N
XLogP2.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate?
The IUPAC name of (4-hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate (CID 135299822) is (4-hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate.
What is the SMILES notation for (4-hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate?
The canonical SMILES for (4-hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate is CC(=O)OC1C(C)OC(Sc2ccccc2)CCC1(C)O.
What is the InChIKey of (4-hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate?
The InChIKey is BYZPVNOQDQIZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-11-15(20-12(2)17)16(3,18)10-9-14(19-11)21-13-7-5-4-6-8-13/h4-8,11,14-15,18H,9-10H2,1-3H3.
What are the key properties of (4-hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate?
(4-hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate has a molecular weight of 310.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,4-dimethyl-7-phenylsulfanyloxepan-3-yl) acetate is sourced from PubChem (CID 135299822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).