[2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate

C22H32O7S — CID 163163827

IUPAC[2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate
SMILESCC1(C)CCC[C@]2(C)[C@@H](Cc3c(OS(=O)(=O)O)ccc(O)c3C=O)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C22H32O7S/c1-20(2)9-5-10-21(3)18(20)8-11-22(4,25)19(21)12-14-15(13-23)16(24)6-7-17(14)29-30(26,27)28/h6-7,13,18-19,24-25H,5,8-12H2,1-4H3,(H,26,27,28)/t18-,19+,21-,22+/m0/s1
InChIKeyRYXAFXKDHMONBM-YUVXSKOASA-N
MW440.56 g/mol
LogP3.92
Rot. Bonds5

About [2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate

[2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate (PubChem CID 163163827) has the molecular formula C22H32O7S and a molecular weight of 440.56 g/mol. Its IUPAC name is [2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate
PubChem CID163163827
Molecular FormulaC22H32O7S
Molecular Weight440.56 g/mol
Exact Mass440.19
IUPAC Name[2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate
SMILESCC1(C)CCC[C@]2(C)[C@@H](Cc3c(OS(=O)(=O)O)ccc(O)c3C=O)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C22H32O7S/c1-20(2)9-5-10-21(3)18(20)8-11-22(4,25)19(21)12-14-15(13-23)16(24)6-7-17(14)29-30(26,27)28/h6-7,13,18-19,24-25H,5,8-12H2,1-4H3,(H,26,27,28)/t18-,19+,21-,22+/m0/s1
InChIKeyRYXAFXKDHMONBM-YUVXSKOASA-N
XLogP3.92
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate with MolForge

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Related Compounds

(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl methanesulfonate
CID 76744348
2,5,5,8a-tetramethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14380806
5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol
CID 90280548
(1R,2R,4aS,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 11107904
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
(1R,2R,8aS)-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 59707434
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
2,5,5,8a-tetramethyl-1-(2-methylpropyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162276385
(1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 59707440
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-propyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134335088
(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
CID 11390781

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate?
The IUPAC name of [2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate (CID 163163827) is [2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate.
What is the SMILES notation for [2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate?
The canonical SMILES for [2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate is CC1(C)CCC[C@]2(C)[C@@H](Cc3c(OS(=O)(=O)O)ccc(O)c3C=O)[C@](C)(O)CC[C@@H]12.
What is the InChIKey of [2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate?
The InChIKey is RYXAFXKDHMONBM-YUVXSKOASA-N. The full InChI is InChI=1S/C22H32O7S/c1-20(2)9-5-10-21(3)18(20)8-11-22(4,25)19(21)12-14-15(13-23)16(24)6-7-17(14)29-30(26,27)28/h6-7,13,18-19,24-25H,5,8-12H2,1-4H3,(H,26,27,28)/t18-,19+,21-,22+/m0/s1.
What are the key properties of [2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate?
[2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate has a molecular weight of 440.56 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-formyl-4-hydroxyphenyl] hydrogen sulfate is sourced from PubChem (CID 163163827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).