[2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate

C25H40O5S — CID 163036421

IUPAC[2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate
SMILESCC(=CCCC(CCCc1ccoc1)COS(=O)(=O)O)CC[C@]1(C)C(C)=CCC[C@H]1C
InChIInChI=1S/C25H40O5S/c1-20(14-16-25(4)21(2)9-6-10-22(25)3)8-5-11-23(19-30-31(26,27)28)12-7-13-24-15-17-29-18-24/h8-9,15,17-18,22-23H,5-7,10-14,16,19H2,1-4H3,(H,26,27,28)/t22-,23?,25-/m1/s1
InChIKeyGCCDIQCRJHCDFR-VJBIEYCASA-N
MW452.66 g/mol
LogP6.93
Rot. Bonds13

About [2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate

[2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate (PubChem CID 163036421) has the molecular formula C25H40O5S and a molecular weight of 452.66 g/mol. Its IUPAC name is [2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate
PubChem CID163036421
Molecular FormulaC25H40O5S
Molecular Weight452.66 g/mol
Exact Mass452.26
IUPAC Name[2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate
SMILESCC(=CCCC(CCCc1ccoc1)COS(=O)(=O)O)CC[C@]1(C)C(C)=CCC[C@H]1C
InChIInChI=1S/C25H40O5S/c1-20(14-16-25(4)21(2)9-6-10-22(25)3)8-5-11-23(19-30-31(26,27)28)12-7-13-24-15-17-29-18-24/h8-9,15,17-18,22-23H,5-7,10-14,16,19H2,1-4H3,(H,26,27,28)/t22-,23?,25-/m1/s1
InChIKeyGCCDIQCRJHCDFR-VJBIEYCASA-N
XLogP6.93
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
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
3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene
CID 161369183
3-[4,8-dimethyl-10-(1,2,6-trimethylcyclohex-2-en-1-yl)deca-3,7-dienyl]-2H-furan-5-one
CID 85146845
(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enal
CID 10998575
[(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
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
CID 5316534
[(E)-1-cyclopropyl-5-(furan-3-yl)pent-1-enoxy]-trimethylsilane
CID 11173115
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
7-[3,7-dimethyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 162961314
(2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 163190362

Frequently Asked Questions

What is the IUPAC name of [2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate?
The IUPAC name of [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) is [2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate.
What is the SMILES notation for [2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate?
The canonical SMILES for [2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate is CC(=CCCC(CCCc1ccoc1)COS(=O)(=O)O)CC[C@]1(C)C(C)=CCC[C@H]1C.
What is the InChIKey of [2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate?
The InChIKey is GCCDIQCRJHCDFR-VJBIEYCASA-N. The full InChI is InChI=1S/C25H40O5S/c1-20(14-16-25(4)21(2)9-6-10-22(25)3)8-5-11-23(19-30-31(26,27)28)12-7-13-24-15-17-29-18-24/h8-9,15,17-18,22-23H,5-7,10-14,16,19H2,1-4H3,(H,26,27,28)/t22-,23?,25-/m1/s1.
What are the key properties of [2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate?
[2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate has a molecular weight of 452.66 g/mol, XLogP of 6.93, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate is sourced from PubChem (CID 163036421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).