[2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate

C22H30O6S — CID 163185195

IUPAC[2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate
SMILESC=C1CCC[C@@H]2[C@@](C)(Cc3cc(C=O)cc(O)c3OS(=O)(=O)O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C22H30O6S/c1-14-6-5-7-19-21(14,3)9-8-15(2)22(19,4)12-17-10-16(13-23)11-18(24)20(17)28-29(25,26)27/h10-11,13,15,19,24H,1,5-9,12H2,2-4H3,(H,25,26,27)/t15-,19+,21+,22+/m1/s1
InChIKeyHEFPFRHSKUYNLS-QTLGSODGSA-N
MW422.54 g/mol
LogP4.73
Rot. Bonds5

About [2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate

[2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate (PubChem CID 163185195) has the molecular formula C22H30O6S and a molecular weight of 422.54 g/mol. Its IUPAC name is [2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate
PubChem CID163185195
Molecular FormulaC22H30O6S
Molecular Weight422.54 g/mol
Exact Mass422.18
IUPAC Name[2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate
SMILESC=C1CCC[C@@H]2[C@@](C)(Cc3cc(C=O)cc(O)c3OS(=O)(=O)O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C22H30O6S/c1-14-6-5-7-19-21(14,3)9-8-15(2)22(19,4)12-17-10-16(13-23)11-18(24)20(17)28-29(25,26)27/h10-11,13,15,19,24H,1,5-9,12H2,2-4H3,(H,25,26,27)/t15-,19+,21+,22+/m1/s1
InChIKeyHEFPFRHSKUYNLS-QTLGSODGSA-N
XLogP4.73
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate?
The IUPAC name of [2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate (CID 163185195) is [2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate.
What is the SMILES notation for [2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate?
The canonical SMILES for [2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate is C=C1CCC[C@@H]2[C@@](C)(Cc3cc(C=O)cc(O)c3OS(=O)(=O)O)[C@H](C)CC[C@@]12C.
What is the InChIKey of [2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate?
The InChIKey is HEFPFRHSKUYNLS-QTLGSODGSA-N. The full InChI is InChI=1S/C22H30O6S/c1-14-6-5-7-19-21(14,3)9-8-15(2)22(19,4)12-17-10-16(13-23)11-18(24)20(17)28-29(25,26)27/h10-11,13,15,19,24H,1,5-9,12H2,2-4H3,(H,25,26,27)/t15-,19+,21+,22+/m1/s1.
What are the key properties of [2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate?
[2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate has a molecular weight of 422.54 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate is sourced from PubChem (CID 163185195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).