(2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate

C22H25O4S- — CID 135044559

IUPAC(2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate
SMILESCC1=C[C@@H](O)C[C@H]2C(=O)[C@]3(C)CC([O-])(CSc4ccccc4)C3C(=O)[C@@]12C
InChIInChI=1S/C22H25O4S/c1-13-9-14(23)10-16-18(24)20(2)11-22(26,17(20)19(25)21(13,16)3)12-27-15-7-5-4-6-8-15/h4-9,14,16-17,23H,10-12H2,1-3H3/q-1/t14-,16+,17?,20-,21+,22?/m1/s1
InChIKeySRJMZBPDOTWQHH-OHOMKPDISA-N
MW385.50 g/mol
LogP2.39
Rot. Bonds3

About (2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate

(2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate (PubChem CID 135044559) has the molecular formula C22H25O4S- and a molecular weight of 385.50 g/mol. Its IUPAC name is (2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate.

Molecular Properties

Compound Name(2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate
PubChem CID135044559
Molecular FormulaC22H25O4S-
Molecular Weight385.50 g/mol
Exact Mass385.15
IUPAC Name(2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate
SMILESCC1=C[C@@H](O)C[C@H]2C(=O)[C@]3(C)CC([O-])(CSc4ccccc4)C3C(=O)[C@@]12C
InChIInChI=1S/C22H25O4S/c1-13-9-14(23)10-16-18(24)20(2)11-22(26,17(20)19(25)21(13,16)3)12-27-15-7-5-4-6-8-15/h4-9,14,16-17,23H,10-12H2,1-3H3/q-1/t14-,16+,17?,20-,21+,22?/m1/s1
InChIKeySRJMZBPDOTWQHH-OHOMKPDISA-N
XLogP2.39
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate?
The IUPAC name of (2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate (CID 135044559) is (2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate.
What is the SMILES notation for (2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate?
The canonical SMILES for (2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate is CC1=C[C@@H](O)C[C@H]2C(=O)[C@]3(C)CC([O-])(CSc4ccccc4)C3C(=O)[C@@]12C.
What is the InChIKey of (2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate?
The InChIKey is SRJMZBPDOTWQHH-OHOMKPDISA-N. The full InChI is InChI=1S/C22H25O4S/c1-13-9-14(23)10-16-18(24)20(2)11-22(26,17(20)19(25)21(13,16)3)12-27-15-7-5-4-6-8-15/h4-9,14,16-17,23H,10-12H2,1-3H3/q-1/t14-,16+,17?,20-,21+,22?/m1/s1.
What are the key properties of (2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate?
(2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate has a molecular weight of 385.50 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,3aR,5S,7aR)-5-hydroxy-2a,7,7a-trimethyl-3,8-dioxo-1-(phenylsulfanylmethyl)-3a,4,5,8a-tetrahydro-2H-cyclobuta[b]naphthalen-1-olate is sourced from PubChem (CID 135044559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).