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

C26H41NaO7S — CID 23664193

IUPACsodium [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(2-methoxy-5-oxo-2H-furan-4-yl)pentyl] sulfate
SMILESCOC1C=C(CCCC(CC[C@]2(C)C3=CCCC(C)(C)[C@H]3CC[C@@H]2C)COS(=O)(=O)[O-])C(=O)O1.[Na+]
InChIInChI=1S/C26H42O7S.Na/c1-18-11-12-21-22(10-7-14-25(21,2)3)26(18,4)15-13-19(17-32-34(28,29)30)8-6-9-20-16-23(31-5)33-24(20)27;/h10,16,18-19,21,23H,6-9,11-15,17H2,1-5H3,(H,28,29,30);/q;+1/p-1/t18-,19?,21-,23?,26-;/m0./s1
InChIKeyQRAQLFSDMBUBFU-ACCHFDIRSA-M
MW520.66 g/mol
LogP2.29
Rot. Bonds11

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

sodium [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(2-methoxy-5-oxo-2H-furan-4-yl)pentyl] sulfate (PubChem CID 23664193) has the molecular formula C26H41NaO7S and a molecular weight of 520.66 g/mol. Its IUPAC name is sodium [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(2-methoxy-5-oxo-2H-furan-4-yl)pentyl] sulfate.

Molecular Properties

Compound Namesodium [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(2-methoxy-5-oxo-2H-furan-4-yl)pentyl] sulfate
PubChem CID23664193
Molecular FormulaC26H41NaO7S
Molecular Weight520.66 g/mol
Exact Mass520.25
IUPAC Namesodium [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(2-methoxy-5-oxo-2H-furan-4-yl)pentyl] sulfate
SMILESCOC1C=C(CCCC(CC[C@]2(C)C3=CCCC(C)(C)[C@H]3CC[C@@H]2C)COS(=O)(=O)[O-])C(=O)O1.[Na+]
InChIInChI=1S/C26H42O7S.Na/c1-18-11-12-21-22(10-7-14-25(21,2)3)26(18,4)15-13-19(17-32-34(28,29)30)8-6-9-20-16-23(31-5)33-24(20)27;/h10,16,18-19,21,23H,6-9,11-15,17H2,1-5H3,(H,28,29,30);/q;+1/p-1/t18-,19?,21-,23?,26-;/m0./s1
InChIKeyQRAQLFSDMBUBFU-ACCHFDIRSA-M
XLogP2.29
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(2-methoxy-5-oxo-2H-furan-4-yl)pentyl] sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 161721
CID 161721
CID 15965493
CID 15965493
CID 14845503
CID 14845503
CID 3012493
CID 3012493
CID 53484119
CID 53484119
CID 46216680
CID 46216680
CID 76314545
CID 76314545
CID 10613596
CID 10613596
CID 10827493
CID 10827493
CID 11508562
CID 11508562
CID 11566481
CID 11566481
CID 23707856
CID 23707856

Frequently Asked Questions

What is the IUPAC name of sodium [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(2-methoxy-5-oxo-2H-furan-4-yl)pentyl] sulfate?
The IUPAC name of sodium [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(2-methoxy-5-oxo-2H-furan-4-yl)pentyl] sulfate (CID 23664193) is sodium [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(2-methoxy-5-oxo-2H-furan-4-yl)pentyl] sulfate.
What is the SMILES notation for sodium [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(2-methoxy-5-oxo-2H-furan-4-yl)pentyl] sulfate?
The canonical SMILES for sodium [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(2-methoxy-5-oxo-2H-furan-4-yl)pentyl] sulfate is COC1C=C(CCCC(CC[C@]2(C)C3=CCCC(C)(C)[C@H]3CC[C@@H]2C)COS(=O)(=O)[O-])C(=O)O1.[Na+].
What is the InChIKey of sodium [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(2-methoxy-5-oxo-2H-furan-4-yl)pentyl] sulfate?
The InChIKey is QRAQLFSDMBUBFU-ACCHFDIRSA-M. The full InChI is InChI=1S/C26H42O7S.Na/c1-18-11-12-21-22(10-7-14-25(21,2)3)26(18,4)15-13-19(17-32-34(28,29)30)8-6-9-20-16-23(31-5)33-24(20)27;/h10,16,18-19,21,23H,6-9,11-15,17H2,1-5H3,(H,28,29,30);/q;+1/p-1/t18-,19?,21-,23?,26-;/m0./s1.
What are the key properties of sodium [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(2-methoxy-5-oxo-2H-furan-4-yl)pentyl] sulfate?
sodium [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(2-methoxy-5-oxo-2H-furan-4-yl)pentyl] sulfate has a molecular weight of 520.66 g/mol, XLogP of 2.29, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(2-methoxy-5-oxo-2H-furan-4-yl)pentyl] sulfate is sourced from PubChem (CID 23664193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).