(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

C22H30O4 — CID 22833270

IUPAC(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
SMILESC[C@@H]1CCC2C(C)(C)CCCC2(C)[C@@]12Cc1cc(O)c(O)c(C=O)c1O2
InChIInChI=1S/C22H30O4/c1-13-6-7-17-20(2,3)8-5-9-21(17,4)22(13)11-14-10-16(24)18(25)15(12-23)19(14)26-22/h10,12-13,17,24-25H,5-9,11H2,1-4H3/t13-,17?,21?,22-/m1/s1
InChIKeyXLFVUGGPQIMDHU-MKRNOUITSA-N
MW358.48 g/mol
LogP4.85
Rot. Bonds1

About (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

(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 (PubChem CID 22833270) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22833270
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(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
SMILESC[C@@H]1CCC2C(C)(C)CCCC2(C)[C@@]12Cc1cc(O)c(O)c(C=O)c1O2
InChIInChI=1S/C22H30O4/c1-13-6-7-17-20(2,3)8-5-9-21(17,4)22(13)11-14-10-16(24)18(25)15(12-23)19(14)26-22/h10,12-13,17,24-25H,5-9,11H2,1-4H3/t13-,17?,21?,22-/m1/s1
InChIKeyXLFVUGGPQIMDHU-MKRNOUITSA-N
XLogP4.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze (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 with MolForge

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Related Compounds

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
methyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate
CID 78160131
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
[7'-formyl-4'-hydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate
CID 162922516
(8R)-7'-formyl-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-carboxylic acid
CID 10387286
(2R,4aS,4bR,7S,8S,8aR,10aR)-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2,5'-diol
CID 162901579
2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde
CID 162957607
(1S,10R,11S)-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-trien-6-ol
CID 21157870
[(2R,3R,4aR,7S,8S,8aR)-7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-2-yl] acetate
CID 124864712
(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
CID 23955789
CID 90222838
CID 90222838
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCC2C(C)(C)CCCC2(C)[C@@]12Cc1cc(O)c(O)c(C=O)c1O2.
What is the InChIKey of (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?
The InChIKey is XLFVUGGPQIMDHU-MKRNOUITSA-N. The full InChI is InChI=1S/C22H30O4/c1-13-6-7-17-20(2,3)8-5-9-21(17,4)22(13)11-14-10-16(24)18(25)15(12-23)19(14)26-22/h10,12-13,17,24-25H,5-9,11H2,1-4H3/t13-,17?,21?,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 358.48 g/mol, XLogP of 4.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22833270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).