sodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate

C25H39NaO5S — CID 23666091

IUPACsodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate
SMILESC[C@@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC(CCCc1ccoc1)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C25H40O5S.Na/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21;/h9,13,16-17,19-20,22H,5-8,10-12,14-15,18H2,1-4H3,(H,26,27,28);/q;+1/p-1/t19-,20?,22+,25+;/m1./s1
InChIKeyACFQZRDPZZFBPV-KVJFRGJUSA-M
MW474.64 g/mol
LogP3.28
Rot. Bonds10

About sodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate

sodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate (PubChem CID 23666091) has the molecular formula C25H39NaO5S and a molecular weight of 474.64 g/mol. Its IUPAC name is sodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate.

Molecular Properties

Compound Namesodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate
PubChem CID23666091
Molecular FormulaC25H39NaO5S
Molecular Weight474.64 g/mol
Exact Mass474.24
IUPAC Namesodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate
SMILESC[C@@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC(CCCc1ccoc1)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C25H40O5S.Na/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21;/h9,13,16-17,19-20,22H,5-8,10-12,14-15,18H2,1-4H3,(H,26,27,28);/q;+1/p-1/t19-,20?,22+,25+;/m1./s1
InChIKeyACFQZRDPZZFBPV-KVJFRGJUSA-M
XLogP3.28
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate with MolForge

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Related Compounds

[2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate
CID 23241292
[2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-7-oxo-3,4,4a,6-tetrahydro-2H-naphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] hydrogen sulfate
CID 10917938
[(2S)-2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(5-oxo-2H-furan-3-yl)pentyl] hydrogen sulfate
CID 163068302
[2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate
CID 163036421
methyl (1S,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 163024991
2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane
CID 11587586
sodium [2-[2-[(1S,2S,4aR)-1,2,6,6-tetramethyl-2,3,4,4a,5,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrol-3-yl]pentyl] sulfate
CID 102285574
sodium 2-hexadecyldocosyl sulfate
CID 101289268
sodium 2-heptylhexadecyl sulfate
CID 101287328
sodium 2-nonadecyldocosyl sulfate
CID 101289328
calcium bis(2-decylhexadecyl sulfate)
CID 101287491
calcium bis(2-nonylpentadecyl sulfate)
CID 101287437

Frequently Asked Questions

What is the IUPAC name of sodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate?
The IUPAC name of sodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate (CID 23666091) is sodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate.
What is the SMILES notation for sodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate?
The canonical SMILES for sodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate is C[C@@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC(CCCc1ccoc1)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate?
The InChIKey is ACFQZRDPZZFBPV-KVJFRGJUSA-M. The full InChI is InChI=1S/C25H40O5S.Na/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21;/h9,13,16-17,19-20,22H,5-8,10-12,14-15,18H2,1-4H3,(H,26,27,28);/q;+1/p-1/t19-,20?,22+,25+;/m1./s1.
What are the key properties of sodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate?
sodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate has a molecular weight of 474.64 g/mol, XLogP of 3.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate is sourced from PubChem (CID 23666091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).