(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

C23H30O7 — CID 10387286

IUPAC(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
SMILESCC1CCC2C(C)(C)C(O)C(O)CC2(C)[C@@]12Cc1c(O)cc(C(=O)O)c(C=O)c1O2
InChIInChI=1S/C23H30O7/c1-11-5-6-17-21(2,3)19(27)16(26)9-22(17,4)23(11)8-13-15(25)7-12(20(28)29)14(10-24)18(13)30-23/h7,10-11,16-17,19,25-27H,5-6,8-9H2,1-4H3,(H,28,29)/t11?,16?,17?,19?,22?,23-/m1/s1
InChIKeyFXPGXEFCMZHWPO-GQERJLHYSA-N
MW418.49 g/mol
LogP2.78
Rot. Bonds2

About (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

(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 (PubChem CID 10387286) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10387286
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name(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
SMILESCC1CCC2C(C)(C)C(O)C(O)CC2(C)[C@@]12Cc1c(O)cc(C(=O)O)c(C=O)c1O2
InChIInChI=1S/C23H30O7/c1-11-5-6-17-21(2,3)19(27)16(26)9-22(17,4)23(11)8-13-15(25)7-12(20(28)29)14(10-24)18(13)30-23/h7,10-11,16-17,19,25-27H,5-6,8-9H2,1-4H3,(H,28,29)/t11?,16?,17?,19?,22?,23-/m1/s1
InChIKeyFXPGXEFCMZHWPO-GQERJLHYSA-N
XLogP2.78
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CCC2C(C)(C)C(O)C(O)CC2(C)[C@@]12Cc1c(O)cc(C(=O)O)c(C=O)c1O2.
What is the InChIKey of (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?
The InChIKey is FXPGXEFCMZHWPO-GQERJLHYSA-N. The full InChI is InChI=1S/C23H30O7/c1-11-5-6-17-21(2,3)19(27)16(26)9-22(17,4)23(11)8-13-15(25)7-12(20(28)29)14(10-24)18(13)30-23/h7,10-11,16-17,19,25-27H,5-6,8-9H2,1-4H3,(H,28,29)/t11?,16?,17?,19?,22?,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.49 g/mol, XLogP of 2.78, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10387286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).