(1R)-3-(4-sulfanylidenepentoxy)spiro[8-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2'-one

C15H22O4S — CID 135266005

IUPAC(1R)-3-(4-sulfanylidenepentoxy)spiro[8-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2'-one
SMILESCC(=S)CCCOC1CC2O[C@@H](C1)CC21CCOC1=O
InChIInChI=1S/C15H22O4S/c1-10(20)3-2-5-17-11-7-12-9-15(13(8-11)19-12)4-6-18-14(15)16/h11-13H,2-9H2,1H3/t11?,12-,13?,15?/m0/s1
InChIKeySIPDALOXYUNBEC-WEJPXRPDSA-N
MW298.40 g/mol
LogP2.43
Rot. Bonds5

About (1R)-3-(4-sulfanylidenepentoxy)spiro[8-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2'-one

(1R)-3-(4-sulfanylidenepentoxy)spiro[8-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2'-one (PubChem CID 135266005) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is (1R)-3-(4-sulfanylidenepentoxy)spiro[8-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2'-one.

Molecular Properties

Compound Name(1R)-3-(4-sulfanylidenepentoxy)spiro[8-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2'-one
PubChem CID135266005
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name(1R)-3-(4-sulfanylidenepentoxy)spiro[8-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2'-one
SMILESCC(=S)CCCOC1CC2O[C@@H](C1)CC21CCOC1=O
InChIInChI=1S/C15H22O4S/c1-10(20)3-2-5-17-11-7-12-9-15(13(8-11)19-12)4-6-18-14(15)16/h11-13H,2-9H2,1H3/t11?,12-,13?,15?/m0/s1
InChIKeySIPDALOXYUNBEC-WEJPXRPDSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-(4-sulfanylidenepentoxy)spiro[8-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2'-one?
The IUPAC name of (1R)-3-(4-sulfanylidenepentoxy)spiro[8-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2'-one (CID 135266005) is (1R)-3-(4-sulfanylidenepentoxy)spiro[8-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2'-one.
What is the SMILES notation for (1R)-3-(4-sulfanylidenepentoxy)spiro[8-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2'-one?
The canonical SMILES for (1R)-3-(4-sulfanylidenepentoxy)spiro[8-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2'-one is CC(=S)CCCOC1CC2O[C@@H](C1)CC21CCOC1=O.
What is the InChIKey of (1R)-3-(4-sulfanylidenepentoxy)spiro[8-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2'-one?
The InChIKey is SIPDALOXYUNBEC-WEJPXRPDSA-N. The full InChI is InChI=1S/C15H22O4S/c1-10(20)3-2-5-17-11-7-12-9-15(13(8-11)19-12)4-6-18-14(15)16/h11-13H,2-9H2,1H3/t11?,12-,13?,15?/m0/s1.
What are the key properties of (1R)-3-(4-sulfanylidenepentoxy)spiro[8-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2'-one?
(1R)-3-(4-sulfanylidenepentoxy)spiro[8-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2'-one has a molecular weight of 298.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-(4-sulfanylidenepentoxy)spiro[8-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2'-one is sourced from PubChem (CID 135266005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).