[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

C25H38O6S — CID 10917938

IUPAC[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
SMILESC[C@H]1CC[C@H]2C(=CC(=O)CC2(C)C)[C@@]1(C)CCC(CCCc1ccoc1)COS(=O)(=O)O
InChIInChI=1S/C25H38O6S/c1-18-8-9-22-23(14-21(26)15-24(22,2)3)25(18,4)12-10-19(17-31-32(27,28)29)6-5-7-20-11-13-30-16-20/h11,13-14,16,18-19,22H,5-10,12,15,17H2,1-4H3,(H,27,28,29)/t18-,19?,22-,25-/m0/s1
InChIKeyHXZXVJCOLAWFQO-AFNDSEIKSA-N
MW466.64 g/mol
LogP5.80
Rot. Bonds10

About [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

[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 (PubChem CID 10917938) has the molecular formula C25H38O6S and a molecular weight of 466.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10917938
Molecular FormulaC25H38O6S
Molecular Weight466.64 g/mol
Exact Mass466.24
IUPAC Name[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
SMILESC[C@H]1CC[C@H]2C(=CC(=O)CC2(C)C)[C@@]1(C)CCC(CCCc1ccoc1)COS(=O)(=O)O
InChIInChI=1S/C25H38O6S/c1-18-8-9-22-23(14-21(26)15-24(22,2)3)25(18,4)12-10-19(17-31-32(27,28)29)6-5-7-20-11-13-30-16-20/h11,13-14,16,18-19,22H,5-10,12,15,17H2,1-4H3,(H,27,28,29)/t18-,19?,22-,25-/m0/s1
InChIKeyHXZXVJCOLAWFQO-AFNDSEIKSA-N
XLogP5.80
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@H]1CC[C@H]2C(=CC(=O)CC2(C)C)[C@@]1(C)CCC(CCCc1ccoc1)COS(=O)(=O)O.
What is the InChIKey of [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?
The InChIKey is HXZXVJCOLAWFQO-AFNDSEIKSA-N. The full InChI is InChI=1S/C25H38O6S/c1-18-8-9-22-23(14-21(26)15-24(22,2)3)25(18,4)12-10-19(17-31-32(27,28)29)6-5-7-20-11-13-30-16-20/h11,13-14,16,18-19,22H,5-10,12,15,17H2,1-4H3,(H,27,28,29)/t18-,19?,22-,25-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 466.64 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 10917938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).