(2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid

C21H24O9 — CID 10002202

IUPAC(2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid
SMILESC[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)c1ccccc1)O[C@@H]1C[C@@H](C(=O)O)C[C@H](O)[C@]1(O)C2=O
InChIInChI=1S/C21H24O9/c1-11-10-28-20(9-14(11)29-18(25)12-5-3-2-4-6-12)19(26)21(27)15(22)7-13(17(23)24)8-16(21)30-20/h2-6,11,13-16,22,27H,7-10H2,1H3,(H,23,24)/t11-,13+,14+,15+,16-,20+,21-/m1/s1
InChIKeyXUYMFMZUGFKHAN-KOPZUPMOSA-N
MW420.41 g/mol
LogP0.52
Rot. Bonds3

About (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid

(2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid (PubChem CID 10002202) has the molecular formula C21H24O9 and a molecular weight of 420.41 g/mol. Its IUPAC name is (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid
PubChem CID10002202
Molecular FormulaC21H24O9
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Name(2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid
SMILESC[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)c1ccccc1)O[C@@H]1C[C@@H](C(=O)O)C[C@H](O)[C@]1(O)C2=O
InChIInChI=1S/C21H24O9/c1-11-10-28-20(9-14(11)29-18(25)12-5-3-2-4-6-12)19(26)21(27)15(22)7-13(17(23)24)8-16(21)30-20/h2-6,11,13-16,22,27H,7-10H2,1H3,(H,23,24)/t11-,13+,14+,15+,16-,20+,21-/m1/s1
InChIKeyXUYMFMZUGFKHAN-KOPZUPMOSA-N
XLogP0.52
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid with MolForge

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Related Compounds

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(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-6H-2,8b-epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one
CID 119454
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CID 5358691
Yuanhuaoate B
CID 73348816
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoate
CID 101281330
Yuanhuacin
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[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E,5E)-nona-1,3,5-trienyl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
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Gniditrin
CID 46905268
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
CID 73348814
[6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoate
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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
The IUPAC name of (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid (CID 10002202) is (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid.
What is the SMILES notation for (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
The canonical SMILES for (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid is C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)c1ccccc1)O[C@@H]1C[C@@H](C(=O)O)C[C@H](O)[C@]1(O)C2=O.
What is the InChIKey of (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
The InChIKey is XUYMFMZUGFKHAN-KOPZUPMOSA-N. The full InChI is InChI=1S/C21H24O9/c1-11-10-28-20(9-14(11)29-18(25)12-5-3-2-4-6-12)19(26)21(27)15(22)7-13(17(23)24)8-16(21)30-20/h2-6,11,13-16,22,27H,7-10H2,1H3,(H,23,24)/t11-,13+,14+,15+,16-,20+,21-/m1/s1.
What are the key properties of (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
(2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid has a molecular weight of 420.41 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylic acid is sourced from PubChem (CID 10002202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).