(3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione

C22H23NO6 — CID 123330638

IUPAC(3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)C23C=C(c2ccc(O)cc2)NO3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C22H23NO6/c1-12-3-8-15-18(20(2)17(25)9-10-22(12,20)27)28-19(26)21(15)11-16(23-29-21)13-4-6-14(24)7-5-13/h4-7,9-12,15,18,23-24,27H,3,8H2,1-2H3/t12-,15+,18+,20-,21?,22+/m0/s1
InChIKeyHWTOJJLVGHZFGY-ZWEBVKRWSA-N
MW397.43 g/mol
LogP1.85
Rot. Bonds1

About (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione

(3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (PubChem CID 123330638) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione.

Molecular Properties

Compound Name(3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
PubChem CID123330638
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name(3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)C23C=C(c2ccc(O)cc2)NO3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C22H23NO6/c1-12-3-8-15-18(20(2)17(25)9-10-22(12,20)27)28-19(26)21(15)11-16(23-29-21)13-4-6-14(24)7-5-13/h4-7,9-12,15,18,23-24,27H,3,8H2,1-2H3/t12-,15+,18+,20-,21?,22+/m0/s1
InChIKeyHWTOJJLVGHZFGY-ZWEBVKRWSA-N
XLogP1.85
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The IUPAC name of (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (CID 123330638) is (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione.
What is the SMILES notation for (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The canonical SMILES for (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione is C[C@H]1CC[C@@H]2[C@@H](OC(=O)C23C=C(c2ccc(O)cc2)NO3)[C@]2(C)C(=O)C=C[C@@]12O.
What is the InChIKey of (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The InChIKey is HWTOJJLVGHZFGY-ZWEBVKRWSA-N. The full InChI is InChI=1S/C22H23NO6/c1-12-3-8-15-18(20(2)17(25)9-10-22(12,20)27)28-19(26)21(15)11-16(23-29-21)13-4-6-14(24)7-5-13/h4-7,9-12,15,18,23-24,27H,3,8H2,1-2H3/t12-,15+,18+,20-,21?,22+/m0/s1.
What are the key properties of (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
(3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione has a molecular weight of 397.43 g/mol, XLogP of 1.85, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethylspiro[2H-1,2-oxazole-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione is sourced from PubChem (CID 123330638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).