5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one

C15H20O2S — CID 146326876

IUPAC5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
SMILESCC1C(S)C2CC1C1C3CC(C4COC(=O)C43)C21
InChIInChI=1S/C15H20O2S/c1-5-6-2-9(14(5)18)12-7-3-8(11(6)12)13-10(7)4-17-15(13)16/h5-14,18H,2-4H2,1H3
InChIKeyOEQQQCLQDSSPRO-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.24
Rot. Bonds

About 5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one

5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one (PubChem CID 146326876) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one.

Molecular Properties

Compound Name5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
PubChem CID146326876
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
SMILESCC1C(S)C2CC1C1C3CC(C4COC(=O)C43)C21
InChIInChI=1S/C15H20O2S/c1-5-6-2-9(14(5)18)12-7-3-8(11(6)12)13-10(7)4-17-15(13)16/h5-14,18H,2-4H2,1H3
InChIKeyOEQQQCLQDSSPRO-UHFFFAOYSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one?
The IUPAC name of 5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one (CID 146326876) is 5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one.
What is the SMILES notation for 5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one?
The canonical SMILES for 5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one is CC1C(S)C2CC1C1C3CC(C4COC(=O)C43)C21.
What is the InChIKey of 5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one?
The InChIKey is OEQQQCLQDSSPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-5-6-2-9(14(5)18)12-7-3-8(11(6)12)13-10(7)4-17-15(13)16/h5-14,18H,2-4H2,1H3.
What are the key properties of 5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one?
5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one has a molecular weight of 264.39 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one is sourced from PubChem (CID 146326876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).