[(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate

C25H32O7 — CID 170989078

IUPAC[(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)COC4=O)C1(C)C
InChIInChI=1S/C25H32O7/c1-12-6-7-19-23(3,4)21(31-13(2)26)18(28)10-24(19,5)25(12)9-15-17(27)8-14-16(20(15)32-25)11-30-22(14)29/h8,12,18-19,21,27-28H,6-7,9-11H2,1-5H3/t12-,18-,19+,21-,24+,25-/m1/s1
InChIKeyBRBGYLHUKDOQMF-ZNHXSYRVSA-N
MW444.52 g/mol
LogP3.51
Rot. Bonds1

About [(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate

[(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate (PubChem CID 170989078) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is [(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate
PubChem CID170989078
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name[(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)COC4=O)C1(C)C
InChIInChI=1S/C25H32O7/c1-12-6-7-19-23(3,4)21(31-13(2)26)18(28)10-24(19,5)25(12)9-15-17(27)8-14-16(20(15)32-25)11-30-22(14)29/h8,12,18-19,21,27-28H,6-7,9-11H2,1-5H3/t12-,18-,19+,21-,24+,25-/m1/s1
InChIKeyBRBGYLHUKDOQMF-ZNHXSYRVSA-N
XLogP3.51
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate?
The IUPAC name of [(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate (CID 170989078) is [(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate?
The canonical SMILES for [(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate is CC(=O)O[C@@H]1[C@H](O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)COC4=O)C1(C)C.
What is the InChIKey of [(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate?
The InChIKey is BRBGYLHUKDOQMF-ZNHXSYRVSA-N. The full InChI is InChI=1S/C25H32O7/c1-12-6-7-19-23(3,4)21(31-13(2)26)18(28)10-24(19,5)25(12)9-15-17(27)8-14-16(20(15)32-25)11-30-22(14)29/h8,12,18-19,21,27-28H,6-7,9-11H2,1-5H3/t12-,18-,19+,21-,24+,25-/m1/s1.
What are the key properties of [(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate?
[(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate has a molecular weight of 444.52 g/mol, XLogP of 3.51, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4aS,5R,6R,8aS)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-2-yl] acetate is sourced from PubChem (CID 170989078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).