3-phenylmethoxy-1,5-dioxa-9,13-dithiacyclohexadecane-7,15-diol

C19H30O5S2 — CID 15474964

IUPAC3-phenylmethoxy-1,5-dioxa-9,13-dithiacyclohexadecane-7,15-diol
SMILESOC1COCC(OCc2ccccc2)COCC(O)CSCCCSC1
InChIInChI=1S/C19H30O5S2/c20-17-10-22-12-19(24-9-16-5-2-1-3-6-16)13-23-11-18(21)15-26-8-4-7-25-14-17/h1-3,5-6,17-21H,4,7-15H2
InChIKeyYMXCVWLZWSCAMB-UHFFFAOYSA-N
MW402.58 g/mol
LogP2.20
Rot. Bonds3

About 3-phenylmethoxy-1,5-dioxa-9,13-dithiacyclohexadecane-7,15-diol

3-phenylmethoxy-1,5-dioxa-9,13-dithiacyclohexadecane-7,15-diol (PubChem CID 15474964) has the molecular formula C19H30O5S2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 3-phenylmethoxy-1,5-dioxa-9,13-dithiacyclohexadecane-7,15-diol.

Molecular Properties

Compound Name3-phenylmethoxy-1,5-dioxa-9,13-dithiacyclohexadecane-7,15-diol
PubChem CID15474964
Molecular FormulaC19H30O5S2
Molecular Weight402.58 g/mol
Exact Mass402.15
IUPAC Name3-phenylmethoxy-1,5-dioxa-9,13-dithiacyclohexadecane-7,15-diol
SMILESOC1COCC(OCc2ccccc2)COCC(O)CSCCCSC1
InChIInChI=1S/C19H30O5S2/c20-17-10-22-12-19(24-9-16-5-2-1-3-6-16)13-23-11-18(21)15-26-8-4-7-25-14-17/h1-3,5-6,17-21H,4,7-15H2
InChIKeyYMXCVWLZWSCAMB-UHFFFAOYSA-N
XLogP2.20
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-1,5-dioxa-9,13-dithiacyclohexadecane-7,15-diol?
The IUPAC name of 3-phenylmethoxy-1,5-dioxa-9,13-dithiacyclohexadecane-7,15-diol (CID 15474964) is 3-phenylmethoxy-1,5-dioxa-9,13-dithiacyclohexadecane-7,15-diol.
What is the SMILES notation for 3-phenylmethoxy-1,5-dioxa-9,13-dithiacyclohexadecane-7,15-diol?
The canonical SMILES for 3-phenylmethoxy-1,5-dioxa-9,13-dithiacyclohexadecane-7,15-diol is OC1COCC(OCc2ccccc2)COCC(O)CSCCCSC1.
What is the InChIKey of 3-phenylmethoxy-1,5-dioxa-9,13-dithiacyclohexadecane-7,15-diol?
The InChIKey is YMXCVWLZWSCAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5S2/c20-17-10-22-12-19(24-9-16-5-2-1-3-6-16)13-23-11-18(21)15-26-8-4-7-25-14-17/h1-3,5-6,17-21H,4,7-15H2.
What are the key properties of 3-phenylmethoxy-1,5-dioxa-9,13-dithiacyclohexadecane-7,15-diol?
3-phenylmethoxy-1,5-dioxa-9,13-dithiacyclohexadecane-7,15-diol has a molecular weight of 402.58 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-1,5-dioxa-9,13-dithiacyclohexadecane-7,15-diol is sourced from PubChem (CID 15474964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).