[2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate

C36H54O8S2 — CID 56926962

IUPAC[2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate
SMILESC=C1CCC[C@H]2[C@]1(CC[C@@]1(C)[C@H](C)CC=C3[C@@H]1CCCC3(C)C)CC[C@H](C)[C@]2(C)Cc1cc(OS(=O)(=O)O)ccc1OS(=O)(=O)O
InChIInChI=1S/C36H54O8S2/c1-24-13-15-29-30(11-9-18-33(29,4)5)34(24,6)20-21-36-19-17-25(2)35(7,32(36)12-8-10-26(36)3)23-27-22-28(43-45(37,38)39)14-16-31(27)44-46(40,41)42/h14-16,22,24-25,30,32H,3,8-13,17-21,23H2,1-2,4-7H3,(H,37,38,39)(H,40,41,42)/t24-,25+,30+,32-,34+,35+,36+/m1/s1
InChIKeyWPZZPAXWWVBFBJ-WIERFHJCSA-N
MW678.95 g/mol
LogP8.95
Rot. Bonds9

About [2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate

[2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate (PubChem CID 56926962) has the molecular formula C36H54O8S2 and a molecular weight of 678.95 g/mol. Its IUPAC name is [2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate
PubChem CID56926962
Molecular FormulaC36H54O8S2
Molecular Weight678.95 g/mol
Exact Mass678.33
IUPAC Name[2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate
SMILESC=C1CCC[C@H]2[C@]1(CC[C@@]1(C)[C@H](C)CC=C3[C@@H]1CCCC3(C)C)CC[C@H](C)[C@]2(C)Cc1cc(OS(=O)(=O)O)ccc1OS(=O)(=O)O
InChIInChI=1S/C36H54O8S2/c1-24-13-15-29-30(11-9-18-33(29,4)5)34(24,6)20-21-36-19-17-25(2)35(7,32(36)12-8-10-26(36)3)23-27-22-28(43-45(37,38)39)14-16-31(27)44-46(40,41)42/h14-16,22,24-25,30,32H,3,8-13,17-21,23H2,1-2,4-7H3,(H,37,38,39)(H,40,41,42)/t24-,25+,30+,32-,34+,35+,36+/m1/s1
InChIKeyWPZZPAXWWVBFBJ-WIERFHJCSA-N
XLogP8.95
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.95
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate?
The IUPAC name of [2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate (CID 56926962) is [2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate.
What is the SMILES notation for [2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate?
The canonical SMILES for [2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate is C=C1CCC[C@H]2[C@]1(CC[C@@]1(C)[C@H](C)CC=C3[C@@H]1CCCC3(C)C)CC[C@H](C)[C@]2(C)Cc1cc(OS(=O)(=O)O)ccc1OS(=O)(=O)O.
What is the InChIKey of [2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate?
The InChIKey is WPZZPAXWWVBFBJ-WIERFHJCSA-N. The full InChI is InChI=1S/C36H54O8S2/c1-24-13-15-29-30(11-9-18-33(29,4)5)34(24,6)20-21-36-19-17-25(2)35(7,32(36)12-8-10-26(36)3)23-27-22-28(43-45(37,38)39)14-16-31(27)44-46(40,41)42/h14-16,22,24-25,30,32H,3,8-13,17-21,23H2,1-2,4-7H3,(H,37,38,39)(H,40,41,42)/t24-,25+,30+,32-,34+,35+,36+/m1/s1.
What are the key properties of [2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate?
[2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate has a molecular weight of 678.95 g/mol, XLogP of 8.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate is sourced from PubChem (CID 56926962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).