methyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate

C23H30O4S — CID 11090710

IUPACmethyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)C(=C(C)[C@H](OC=O)C[C@H]2Sc2ccccc2)C1
InChIInChI=1S/C23H30O4S/c1-15(22(25)26-4)17-10-11-23(3)19(12-17)16(2)20(27-14-24)13-21(23)28-18-8-6-5-7-9-18/h5-9,14-15,17,20-21H,10-13H2,1-4H3/t15-,17+,20+,21+,23+/m0/s1
InChIKeyQDTFADAWSNMMCB-JBWWXIPTSA-N
MW402.56 g/mol
LogP5.02
Rot. Bonds6

About methyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate

methyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate (PubChem CID 11090710) has the molecular formula C23H30O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate
PubChem CID11090710
Molecular FormulaC23H30O4S
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Namemethyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)C(=C(C)[C@H](OC=O)C[C@H]2Sc2ccccc2)C1
InChIInChI=1S/C23H30O4S/c1-15(22(25)26-4)17-10-11-23(3)19(12-17)16(2)20(27-14-24)13-21(23)28-18-8-6-5-7-9-18/h5-9,14-15,17,20-21H,10-13H2,1-4H3/t15-,17+,20+,21+,23+/m0/s1
InChIKeyQDTFADAWSNMMCB-JBWWXIPTSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate (CID 11090710) is methyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate is COC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)C(=C(C)[C@H](OC=O)C[C@H]2Sc2ccccc2)C1.
What is the InChIKey of methyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate?
The InChIKey is QDTFADAWSNMMCB-JBWWXIPTSA-N. The full InChI is InChI=1S/C23H30O4S/c1-15(22(25)26-4)17-10-11-23(3)19(12-17)16(2)20(27-14-24)13-21(23)28-18-8-6-5-7-9-18/h5-9,14-15,17,20-21H,10-13H2,1-4H3/t15-,17+,20+,21+,23+/m0/s1.
What are the key properties of methyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate?
methyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate has a molecular weight of 402.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R,4aR,5R,7R)-7-formyloxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate is sourced from PubChem (CID 11090710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).