[(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate

C31H45O7S- — CID 23242141

IUPAC[(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(=C\OS(=O)(=O)[O-])CCC(O)/C(C)=C/Cc1cc(O)ccc1O
InChIInChI=1S/C31H46O7S/c1-21-8-16-29-30(3,4)17-6-18-31(29,5)26(21)13-9-23(20-38-39(35,36)37)10-14-27(33)22(2)7-11-24-19-25(32)12-15-28(24)34/h7-8,12,15,19-20,26-27,29,32-34H,6,9-11,13-14,16-18H2,1-5H3,(H,35,36,37)/p-1/b22-7+,23-20+/t26-,27?,29-,31+/m0/s1
InChIKeyWXHXYFQDYWLRMT-VDDWEQCZSA-M
MW561.76 g/mol
LogP6.67
Rot. Bonds11

About [(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate

[(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate (PubChem CID 23242141) has the molecular formula C31H45O7S- and a molecular weight of 561.76 g/mol. Its IUPAC name is [(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate.

Molecular Properties

Compound Name[(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate
PubChem CID23242141
Molecular FormulaC31H45O7S-
Molecular Weight561.76 g/mol
Exact Mass561.29
IUPAC Name[(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(=C\OS(=O)(=O)[O-])CCC(O)/C(C)=C/Cc1cc(O)ccc1O
InChIInChI=1S/C31H46O7S/c1-21-8-16-29-30(3,4)17-6-18-31(29,5)26(21)13-9-23(20-38-39(35,36)37)10-14-27(33)22(2)7-11-24-19-25(32)12-15-28(24)34/h7-8,12,15,19-20,26-27,29,32-34H,6,9-11,13-14,16-18H2,1-5H3,(H,35,36,37)/p-1/b22-7+,23-20+/t26-,27?,29-,31+/m0/s1
InChIKeyWXHXYFQDYWLRMT-VDDWEQCZSA-M
XLogP6.67
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.76
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate with MolForge

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Related Compounds

sodium [(E,2R,3R)-1-[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] sulfate
CID 22832968
[(Z,2R,3R)-1-[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate
CID 11757748
[(2S,3S)-1-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate
CID 163067008
[(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] sulfate;diaminomethylidene(dimethyl)azanium
CID 44588854
2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
CID 162960119
(E,2S)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ol
CID 25423814
(E)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-ol
CID 5362875
[3-(acetyloxymethyl)-5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enyl] acetate
CID 162905276
(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one
CID 91659268
8-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-one
CID 7075679
sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate
CID 44566740
[(E,2R,3R)-1-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate;N",N"-dimethylmethanetriamine
CID 10439103

Frequently Asked Questions

What is the IUPAC name of [(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate?
The IUPAC name of [(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate (CID 23242141) is [(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate.
What is the SMILES notation for [(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate?
The canonical SMILES for [(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate is CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(=C\OS(=O)(=O)[O-])CCC(O)/C(C)=C/Cc1cc(O)ccc1O.
What is the InChIKey of [(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate?
The InChIKey is WXHXYFQDYWLRMT-VDDWEQCZSA-M. The full InChI is InChI=1S/C31H46O7S/c1-21-8-16-29-30(3,4)17-6-18-31(29,5)26(21)13-9-23(20-38-39(35,36)37)10-14-27(33)22(2)7-11-24-19-25(32)12-15-28(24)34/h7-8,12,15,19-20,26-27,29,32-34H,6,9-11,13-14,16-18H2,1-5H3,(H,35,36,37)/p-1/b22-7+,23-20+/t26-,27?,29-,31+/m0/s1.
What are the key properties of [(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate?
[(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate has a molecular weight of 561.76 g/mol, XLogP of 6.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] sulfate is sourced from PubChem (CID 23242141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).