methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate

C22H30O6S — CID 10960830

IUPACmethyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)[C@H](S(=O)(=O)c3ccccc3)C[C@@H](O)[C@@]3(C)O[C@@]23C1
InChIInChI=1S/C22H30O6S/c1-14(19(24)27-4)15-10-11-20(2)18(29(25,26)16-8-6-5-7-9-16)12-17(23)21(3)22(20,13-15)28-21/h5-9,14-15,17-18,23H,10-13H2,1-4H3/t14-,15+,17+,18+,20-,21+,22-/m0/s1
InChIKeyKSQUZABGWNUXKN-VHAPBCLSSA-N
MW422.54 g/mol
LogP2.74
Rot. Bonds4

About methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate

methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate (PubChem CID 10960830) has the molecular formula C22H30O6S and a molecular weight of 422.54 g/mol. Its IUPAC name is methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate
PubChem CID10960830
Molecular FormulaC22H30O6S
Molecular Weight422.54 g/mol
Exact Mass422.18
IUPAC Namemethyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)[C@H](S(=O)(=O)c3ccccc3)C[C@@H](O)[C@@]3(C)O[C@@]23C1
InChIInChI=1S/C22H30O6S/c1-14(19(24)27-4)15-10-11-20(2)18(29(25,26)16-8-6-5-7-9-16)12-17(23)21(3)22(20,13-15)28-21/h5-9,14-15,17-18,23H,10-13H2,1-4H3/t14-,15+,17+,18+,20-,21+,22-/m0/s1
InChIKeyKSQUZABGWNUXKN-VHAPBCLSSA-N
XLogP2.74
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfinyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate
CID 10938383
[(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 57164139
methyl (2S)-2-[(1aS,2S,4R,4aR,7R,8aR)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate
CID 10960831
methyl (2S)-2-[(1aS,2S,4R,4aR,7R,8aR)-4-(benzenesulfinyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate
CID 11069528
[(1R,2R,5S,6R,7R,9S,12R)-12-hydroxy-2,6,10,10-tetramethyl-7-phenylsulfanyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate
CID 101348389
(3R,4aS,5S,6R,8R,8aS)-8-(benzenesulfonyl)-5,6-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one
CID 101856047

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate (CID 10960830) is methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate is COC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)[C@H](S(=O)(=O)c3ccccc3)C[C@@H](O)[C@@]3(C)O[C@@]23C1.
What is the InChIKey of methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate?
The InChIKey is KSQUZABGWNUXKN-VHAPBCLSSA-N. The full InChI is InChI=1S/C22H30O6S/c1-14(19(24)27-4)15-10-11-20(2)18(29(25,26)16-8-6-5-7-9-16)12-17(23)21(3)22(20,13-15)28-21/h5-9,14-15,17-18,23H,10-13H2,1-4H3/t14-,15+,17+,18+,20-,21+,22-/m0/s1.
What are the key properties of methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate?
methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate has a molecular weight of 422.54 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate is sourced from PubChem (CID 10960830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).