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

C35H52O8S2 — CID 101448436

IUPAC[2-[[(1S,2S,8aR)-4a-[2-[(1S,2R,8aR)-2,5,5-trimethyl-2,3,6,7,8,8a-hexahydro-1H-naphthalen-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]2C1(CC[C@H]1[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/C35H52O8S2/c1-23-12-14-30-29(10-8-18-33(30,4)5)28(23)17-20-35-19-16-24(2)34(6,32(35)11-7-9-25(35)3)22-26-21-27(42-44(36,37)38)13-15-31(26)43-45(39,40)41/h13-15,21,23-24,28-29,32H,3,7-12,16-20,22H2,1-2,4-6H3,(H,36,37,38)(H,39,40,41)/t23-,24+,28+,29-,32-,34+,35?/m1/s1
InChIKeyALCHQSIQBMIKMQ-XJFXDZFASA-N
MW664.93 g/mol
LogP8.56
Rot. Bonds9

About [2-[[(1S,2S,8aR)-4a-[2-[(1S,2R,8aR)-2,5,5-trimethyl-2,3,6,7,8,8a-hexahydro-1H-naphthalen-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,8aR)-4a-[2-[(1S,2R,8aR)-2,5,5-trimethyl-2,3,6,7,8,8a-hexahydro-1H-naphthalen-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 101448436) has the molecular formula C35H52O8S2 and a molecular weight of 664.93 g/mol. Its IUPAC name is [2-[[(1S,2S,8aR)-4a-[2-[(1S,2R,8aR)-2,5,5-trimethyl-2,3,6,7,8,8a-hexahydro-1H-naphthalen-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,8aR)-4a-[2-[(1S,2R,8aR)-2,5,5-trimethyl-2,3,6,7,8,8a-hexahydro-1H-naphthalen-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 CID101448436
Molecular FormulaC35H52O8S2
Molecular Weight664.93 g/mol
Exact Mass664.31
IUPAC Name[2-[[(1S,2S,8aR)-4a-[2-[(1S,2R,8aR)-2,5,5-trimethyl-2,3,6,7,8,8a-hexahydro-1H-naphthalen-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]2C1(CC[C@H]1[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/C35H52O8S2/c1-23-12-14-30-29(10-8-18-33(30,4)5)28(23)17-20-35-19-16-24(2)34(6,32(35)11-7-9-25(35)3)22-26-21-27(42-44(36,37)38)13-15-31(26)43-45(39,40)41/h13-15,21,23-24,28-29,32H,3,7-12,16-20,22H2,1-2,4-6H3,(H,36,37,38)(H,39,40,41)/t23-,24+,28+,29-,32-,34+,35?/m1/s1
InChIKeyALCHQSIQBMIKMQ-XJFXDZFASA-N
XLogP8.56
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.93
LogP ≤ 58.56
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,8aR)-4a-[2-[(1S,2R,8aR)-2,5,5-trimethyl-2,3,6,7,8,8a-hexahydro-1H-naphthalen-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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Related Compounds

[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
(4aS,5R,6R,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 15275969
[2-[[(1S,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate
CID 102080254
[2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate
CID 67173462
[3-[[(1R,2S,4aR,5R,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
CID 51413978
(1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 23252174
[3-[[(1R,2R,4aR,5R,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
CID 124895439
[3-[[(1R,2R,4aR,5R,8aR)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
CID 124895438
[3-[[(1R,2R,4aR,5R,6R,8aR)-5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
CID 124827622
[3-[[(1aR,3aR,4S,5S,7aS,7bR)-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl]methyl]-4-acetyloxyphenyl] acetate
CID 98222661
methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate
CID 14337575
2-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 10831179

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,8aR)-4a-[2-[(1S,2R,8aR)-2,5,5-trimethyl-2,3,6,7,8,8a-hexahydro-1H-naphthalen-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,8aR)-4a-[2-[(1S,2R,8aR)-2,5,5-trimethyl-2,3,6,7,8,8a-hexahydro-1H-naphthalen-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 101448436) is [2-[[(1S,2S,8aR)-4a-[2-[(1S,2R,8aR)-2,5,5-trimethyl-2,3,6,7,8,8a-hexahydro-1H-naphthalen-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,8aR)-4a-[2-[(1S,2R,8aR)-2,5,5-trimethyl-2,3,6,7,8,8a-hexahydro-1H-naphthalen-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,8aR)-4a-[2-[(1S,2R,8aR)-2,5,5-trimethyl-2,3,6,7,8,8a-hexahydro-1H-naphthalen-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]2C1(CC[C@H]1[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,8aR)-4a-[2-[(1S,2R,8aR)-2,5,5-trimethyl-2,3,6,7,8,8a-hexahydro-1H-naphthalen-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 ALCHQSIQBMIKMQ-XJFXDZFASA-N. The full InChI is InChI=1S/C35H52O8S2/c1-23-12-14-30-29(10-8-18-33(30,4)5)28(23)17-20-35-19-16-24(2)34(6,32(35)11-7-9-25(35)3)22-26-21-27(42-44(36,37)38)13-15-31(26)43-45(39,40)41/h13-15,21,23-24,28-29,32H,3,7-12,16-20,22H2,1-2,4-6H3,(H,36,37,38)(H,39,40,41)/t23-,24+,28+,29-,32-,34+,35?/m1/s1.
What are the key properties of [2-[[(1S,2S,8aR)-4a-[2-[(1S,2R,8aR)-2,5,5-trimethyl-2,3,6,7,8,8a-hexahydro-1H-naphthalen-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,8aR)-4a-[2-[(1S,2R,8aR)-2,5,5-trimethyl-2,3,6,7,8,8a-hexahydro-1H-naphthalen-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 664.93 g/mol, XLogP of 8.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,8aR)-4a-[2-[(1S,2R,8aR)-2,5,5-trimethyl-2,3,6,7,8,8a-hexahydro-1H-naphthalen-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 101448436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).