[6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate

C22H30O7S — CID 162883733

IUPAC[6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate
SMILESCC1CCC2C(C)(C)CCCC2(C)C1=Cc1cc(O)c(O)c(C=O)c1OS(=O)(=O)O
InChIInChI=1S/C22H30O7S/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(24)19(25)15(12-23)20(14)29-30(26,27)28/h10-13,18,24-25H,5-9H2,1-4H3,(H,26,27,28)
InChIKeyMMPODADSKBDMPK-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.74
Rot. Bonds4

About [6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate

[6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate (PubChem CID 162883733) has the molecular formula C22H30O7S and a molecular weight of 438.54 g/mol. Its IUPAC name is [6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate
PubChem CID162883733
Molecular FormulaC22H30O7S
Molecular Weight438.54 g/mol
Exact Mass438.17
IUPAC Name[6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate
SMILESCC1CCC2C(C)(C)CCCC2(C)C1=Cc1cc(O)c(O)c(C=O)c1OS(=O)(=O)O
InChIInChI=1S/C22H30O7S/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(24)19(25)15(12-23)20(14)29-30(26,27)28/h10-13,18,24-25H,5-9H2,1-4H3,(H,26,27,28)
InChIKeyMMPODADSKBDMPK-UHFFFAOYSA-N
XLogP4.74
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[5-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate
CID 163031060
[5-[(E)-[(2S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate
CID 22833274
6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde
CID 132534909
3-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 74051278
3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde
CID 143270652
sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate
CID 44566740
[(2R,7R)-15,16-dihydroxy-2,6,6,10-tetramethyl-14-tetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraenyl]boronic acid
CID 71736473
(7R,8R)-5',6'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde
CID 22833270
5',6'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde
CID 162911135
[2-[[(1S,2S,4aS)-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 102080254
[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
[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

Frequently Asked Questions

What is the IUPAC name of [6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate?
The IUPAC name of [6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate (CID 162883733) is [6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate.
What is the SMILES notation for [6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate?
The canonical SMILES for [6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate is CC1CCC2C(C)(C)CCCC2(C)C1=Cc1cc(O)c(O)c(C=O)c1OS(=O)(=O)O.
What is the InChIKey of [6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate?
The InChIKey is MMPODADSKBDMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O7S/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(24)19(25)15(12-23)20(14)29-30(26,27)28/h10-13,18,24-25H,5-9H2,1-4H3,(H,26,27,28).
What are the key properties of [6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate?
[6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate has a molecular weight of 438.54 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate is sourced from PubChem (CID 162883733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).