(1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one

C16H16O3S — CID 134973673

IUPAC(1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one
SMILESCC1=CC2SC[C@@H]3c4ccccc4OC[C@@H]3C2C(=O)O1
InChIInChI=1S/C16H16O3S/c1-9-6-14-15(16(17)19-9)11-7-18-13-5-3-2-4-10(13)12(11)8-20-14/h2-6,11-12,14-15H,7-8H2,1H3/t11-,12+,14?,15?/m0/s1
InChIKeyNKDDILMXQMZJRL-CZWNDGCPSA-N
MW288.37 g/mol
LogP2.97
Rot. Bonds

About (1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one

(1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one (PubChem CID 134973673) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is (1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one.

Molecular Properties

Compound Name(1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one
PubChem CID134973673
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name(1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one
SMILESCC1=CC2SC[C@@H]3c4ccccc4OC[C@@H]3C2C(=O)O1
InChIInChI=1S/C16H16O3S/c1-9-6-14-15(16(17)19-9)11-7-18-13-5-3-2-4-10(13)12(11)8-20-14/h2-6,11-12,14-15H,7-8H2,1H3/t11-,12+,14?,15?/m0/s1
InChIKeyNKDDILMXQMZJRL-CZWNDGCPSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one with MolForge

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Related Compounds

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Methyl 6-fluorochromane-4-carboxylate
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benzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate
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CID 19094448
3-Ethoxycarbonylmethyl-2,2-dimethyl-6-fluoro-chroman
CID 54300866
trans methyl 2,3-dihydro-6-fluoro-2-(2-phenylethyl)-4H-1-benzopyran-4-carboxylate
CID 54538647
methyl 7-fluoro-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080260
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Frequently Asked Questions

What is the IUPAC name of (1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one?
The IUPAC name of (1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one (CID 134973673) is (1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one.
What is the SMILES notation for (1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one?
The canonical SMILES for (1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one is CC1=CC2SC[C@@H]3c4ccccc4OC[C@@H]3C2C(=O)O1.
What is the InChIKey of (1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one?
The InChIKey is NKDDILMXQMZJRL-CZWNDGCPSA-N. The full InChI is InChI=1S/C16H16O3S/c1-9-6-14-15(16(17)19-9)11-7-18-13-5-3-2-4-10(13)12(11)8-20-14/h2-6,11-12,14-15H,7-8H2,1H3/t11-,12+,14?,15?/m0/s1.
What are the key properties of (1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one?
(1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one has a molecular weight of 288.37 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-5-methyl-4,17-dioxa-8-thiatetracyclo[8.8.0.02,7.011,16]octadeca-5,11,13,15-tetraen-3-one is sourced from PubChem (CID 134973673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).