(3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione

C20H28O9 — CID 10319465

IUPAC(3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione
SMILESCO[C@@H]1[C@H](O)[C@@H]2C(=C3[C@H](O)[C@@H](O)[C@]4(C[C@@H]([C@H](C)O)C(=O)O4)[C@@]31C)C(=O)OC2(C)C
InChIInChI=1S/C20H28O9/c1-7(21)8-6-20(29-16(8)25)14(24)12(22)11-9-10(18(2,3)28-17(9)26)13(23)15(27-5)19(11,20)4/h7-8,10,12-15,21-24H,6H2,1-5H3/t7-,8-,10-,12-,13+,14+,15+,19-,20+/m0/s1
InChIKeyBRXMLDXATROHSI-BNIFRFKMSA-N
MW412.44 g/mol
LogP-0.95
Rot. Bonds2

About (3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione

(3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione (PubChem CID 10319465) has the molecular formula C20H28O9 and a molecular weight of 412.44 g/mol. Its IUPAC name is (3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione.

Molecular Properties

Compound Name(3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione
PubChem CID10319465
Molecular FormulaC20H28O9
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name(3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione
SMILESCO[C@@H]1[C@H](O)[C@@H]2C(=C3[C@H](O)[C@@H](O)[C@]4(C[C@@H]([C@H](C)O)C(=O)O4)[C@@]31C)C(=O)OC2(C)C
InChIInChI=1S/C20H28O9/c1-7(21)8-6-20(29-16(8)25)14(24)12(22)11-9-10(18(2,3)28-17(9)26)13(23)15(27-5)19(11,20)4/h7-8,10,12-15,21-24H,6H2,1-5H3/t7-,8-,10-,12-,13+,14+,15+,19-,20+/m0/s1
InChIKeyBRXMLDXATROHSI-BNIFRFKMSA-N
XLogP-0.95
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione?
The IUPAC name of (3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione (CID 10319465) is (3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione.
What is the SMILES notation for (3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione?
The canonical SMILES for (3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione is CO[C@@H]1[C@H](O)[C@@H]2C(=C3[C@H](O)[C@@H](O)[C@]4(C[C@@H]([C@H](C)O)C(=O)O4)[C@@]31C)C(=O)OC2(C)C.
What is the InChIKey of (3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione?
The InChIKey is BRXMLDXATROHSI-BNIFRFKMSA-N. The full InChI is InChI=1S/C20H28O9/c1-7(21)8-6-20(29-16(8)25)14(24)12(22)11-9-10(18(2,3)28-17(9)26)13(23)15(27-5)19(11,20)4/h7-8,10,12-15,21-24H,6H2,1-5H3/t7-,8-,10-,12-,13+,14+,15+,19-,20+/m0/s1.
What are the key properties of (3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione?
(3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione has a molecular weight of 412.44 g/mol, XLogP of -0.95, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione is sourced from PubChem (CID 10319465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).