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

C24H28N2O5 — CID 53376018

IUPAC(3aR,6S,6aS,9aS,9bR)-3'-[4-(dimethylamino)phenyl]-6a-hydroxy-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)C23CC(c2ccc(N(C)C)cc2)=NO3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C24H28N2O5/c1-14-5-10-17-20(22(2)19(27)11-12-24(14,22)29)30-21(28)23(17)13-18(25-31-23)15-6-8-16(9-7-15)26(3)4/h6-9,11-12,14,17,20,29H,5,10,13H2,1-4H3/t14-,17+,20+,22-,23?,24+/m0/s1
InChIKeyZSWJDJKNQKVLFN-OCLHRRKUSA-N
MW424.50 g/mol
LogP2.46
Rot. Bonds2

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

(3aR,6S,6aS,9aS,9bR)-3'-[4-(dimethylamino)phenyl]-6a-hydroxy-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione (PubChem CID 53376018) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (3aR,6S,6aS,9aS,9bR)-3'-[4-(dimethylamino)phenyl]-6a-hydroxy-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione.

Molecular Properties

Compound Name(3aR,6S,6aS,9aS,9bR)-3'-[4-(dimethylamino)phenyl]-6a-hydroxy-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione
PubChem CID53376018
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(3aR,6S,6aS,9aS,9bR)-3'-[4-(dimethylamino)phenyl]-6a-hydroxy-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)C23CC(c2ccc(N(C)C)cc2)=NO3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C24H28N2O5/c1-14-5-10-17-20(22(2)19(27)11-12-24(14,22)29)30-21(28)23(17)13-18(25-31-23)15-6-8-16(9-7-15)26(3)4/h6-9,11-12,14,17,20,29H,5,10,13H2,1-4H3/t14-,17+,20+,22-,23?,24+/m0/s1
InChIKeyZSWJDJKNQKVLFN-OCLHRRKUSA-N
XLogP2.46
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS,9aS,9bR)-3'-[4-(dimethylamino)phenyl]-6a-hydroxy-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione?
The IUPAC name of (3aR,6S,6aS,9aS,9bR)-3'-[4-(dimethylamino)phenyl]-6a-hydroxy-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione (CID 53376018) is (3aR,6S,6aS,9aS,9bR)-3'-[4-(dimethylamino)phenyl]-6a-hydroxy-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione.
What is the SMILES notation for (3aR,6S,6aS,9aS,9bR)-3'-[4-(dimethylamino)phenyl]-6a-hydroxy-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione?
The canonical SMILES for (3aR,6S,6aS,9aS,9bR)-3'-[4-(dimethylamino)phenyl]-6a-hydroxy-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione is C[C@H]1CC[C@@H]2[C@@H](OC(=O)C23CC(c2ccc(N(C)C)cc2)=NO3)[C@]2(C)C(=O)C=C[C@@]12O.
What is the InChIKey of (3aR,6S,6aS,9aS,9bR)-3'-[4-(dimethylamino)phenyl]-6a-hydroxy-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione?
The InChIKey is ZSWJDJKNQKVLFN-OCLHRRKUSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-14-5-10-17-20(22(2)19(27)11-12-24(14,22)29)30-21(28)23(17)13-18(25-31-23)15-6-8-16(9-7-15)26(3)4/h6-9,11-12,14,17,20,29H,5,10,13H2,1-4H3/t14-,17+,20+,22-,23?,24+/m0/s1.
What are the key properties of (3aR,6S,6aS,9aS,9bR)-3'-[4-(dimethylamino)phenyl]-6a-hydroxy-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione?
(3aR,6S,6aS,9aS,9bR)-3'-[4-(dimethylamino)phenyl]-6a-hydroxy-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione has a molecular weight of 424.50 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS,9aS,9bR)-3'-[4-(dimethylamino)phenyl]-6a-hydroxy-6,9a-dimethylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione is sourced from PubChem (CID 53376018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).