[(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate

C20H24O3S — CID 22795991

IUPAC[(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1CCCC2=C(CSc3ccccc3)C(=O)CC[C@@]21C
InChIInChI=1S/C20H24O3S/c1-14(21)23-19-10-6-9-17-16(18(22)11-12-20(17,19)2)13-24-15-7-4-3-5-8-15/h3-5,7-8,19H,6,9-13H2,1-2H3/t19-,20-/m0/s1
InChIKeyKRMPQZNQGUFSAE-PMACEKPBSA-N
MW344.48 g/mol
LogP4.56
Rot. Bonds4

About [(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate

[(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate (PubChem CID 22795991) has the molecular formula C20H24O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is [(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
PubChem CID22795991
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Name[(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1CCCC2=C(CSc3ccccc3)C(=O)CC[C@@]21C
InChIInChI=1S/C20H24O3S/c1-14(21)23-19-10-6-9-17-16(18(22)11-12-20(17,19)2)13-24-15-7-4-3-5-8-15/h3-5,7-8,19H,6,9-13H2,1-2H3/t19-,20-/m0/s1
InChIKeyKRMPQZNQGUFSAE-PMACEKPBSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate (CID 22795991) is [(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate is CC(=O)O[C@H]1CCCC2=C(CSc3ccccc3)C(=O)CC[C@@]21C.
What is the InChIKey of [(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate?
The InChIKey is KRMPQZNQGUFSAE-PMACEKPBSA-N. The full InChI is InChI=1S/C20H24O3S/c1-14(21)23-19-10-6-9-17-16(18(22)11-12-20(17,19)2)13-24-15-7-4-3-5-8-15/h3-5,7-8,19H,6,9-13H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of [(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate?
[(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate has a molecular weight of 344.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 22795991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).