4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one

C21H28O2S — CID 142025321

IUPAC4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one
SMILESCC1=CC(C)(S)C=C2C(=C1)CCC1C2CCC2(C)OC(=O)CCC12
InChIInChI=1S/C21H28O2S/c1-13-10-14-4-5-16-15(17(14)12-20(2,24)11-13)8-9-21(3)18(16)6-7-19(22)23-21/h10-12,15-16,18,24H,4-9H2,1-3H3
InChIKeyNDIBFIAZNJBYQP-UHFFFAOYSA-N
MW344.52 g/mol
LogP5.02
Rot. Bonds

About 4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one

4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one (PubChem CID 142025321) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is 4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one.

Molecular Properties

Compound Name4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one
PubChem CID142025321
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Name4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one
SMILESCC1=CC(C)(S)C=C2C(=C1)CCC1C2CCC2(C)OC(=O)CCC12
InChIInChI=1S/C21H28O2S/c1-13-10-14-4-5-16-15(17(14)12-20(2,24)11-13)8-9-21(3)18(16)6-7-19(22)23-21/h10-12,15-16,18,24H,4-9H2,1-3H3
InChIKeyNDIBFIAZNJBYQP-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one with MolForge

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Related Compounds

(12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
CID 58655476
(4aR,4bS,10aR,10bR,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione
CID 124541022
7-hydroxy-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione
CID 5224870
(4aR,4bR,6R,10aR,10bS,12aR)-6-hydroxy-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-3H-naphtho[2,1-f]chromene-2,8-dione
CID 98495642
[(12aS)-12a-methyl-2-oxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-8-yl] sulfamate;(12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
CID 157368817
(4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one
CID 92967357
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]phosphonic acid
CID 70357100
(3aS,3bR,10bS,12aS)-7-hydroxy-12a-methyl-2,3,3a,3b,4,5,7,10b,11,12-decahydroindeno[5,4-g][3]benzazepin-1-one
CID 163547663
CID 100975621
CID 100975621
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
CID 12742959
CID 57413325
CID 57413325
(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22809806

Frequently Asked Questions

What is the IUPAC name of 4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one?
The IUPAC name of 4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one (CID 142025321) is 4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one.
What is the SMILES notation for 4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one?
The canonical SMILES for 4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one is CC1=CC(C)(S)C=C2C(=C1)CCC1C2CCC2(C)OC(=O)CCC12.
What is the InChIKey of 4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one?
The InChIKey is NDIBFIAZNJBYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2S/c1-13-10-14-4-5-16-15(17(14)12-20(2,24)11-13)8-9-21(3)18(16)6-7-19(22)23-21/h10-12,15-16,18,24H,4-9H2,1-3H3.
What are the key properties of 4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one?
4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one has a molecular weight of 344.52 g/mol, XLogP of 5.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,17-trimethyl-4-sulfanyl-16-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-2,5,7-trien-15-one is sourced from PubChem (CID 142025321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).