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

C28H29NO6 — CID 58399540

IUPAC(3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-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)C23CC(c2ccc(O)cc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C28H29NO6/c1-17-8-13-21-24(26(2)23(31)14-15-28(17,26)33)34-25(32)27(21)16-22(18-9-11-20(30)12-10-18)29(35-27)19-6-4-3-5-7-19/h3-7,9-12,14-15,17,21-22,24,30,33H,8,13,16H2,1-2H3/t17-,21+,22?,24+,26-,27?,28+/m0/s1
InChIKeyMBLLDMYRWKZHJH-GZFFIEOGSA-N
MW475.54 g/mol
LogP3.86
Rot. Bonds2

About (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-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-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (PubChem CID 58399540) has the molecular formula C28H29NO6 and a molecular weight of 475.54 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-dimethyl-2-phenylspiro[1,2-oxazolidine-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-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
PubChem CID58399540
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name(3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-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)C23CC(c2ccc(O)cc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C28H29NO6/c1-17-8-13-21-24(26(2)23(31)14-15-28(17,26)33)34-25(32)27(21)16-22(18-9-11-20(30)12-10-18)29(35-27)19-6-4-3-5-7-19/h3-7,9-12,14-15,17,21-22,24,30,33H,8,13,16H2,1-2H3/t17-,21+,22?,24+,26-,27?,28+/m0/s1
InChIKeyMBLLDMYRWKZHJH-GZFFIEOGSA-N
XLogP3.86
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-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-dimethyl-2-phenylspiro[1,2-oxazolidine-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-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (CID 58399540) is (3'aR,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-hydroxyphenyl)-6',9'a-dimethyl-2-phenylspiro[1,2-oxazolidine-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-dimethyl-2-phenylspiro[1,2-oxazolidine-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-dimethyl-2-phenylspiro[1,2-oxazolidine-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)C23CC(c2ccc(O)cc2)N(c2ccccc2)O3)[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-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The InChIKey is MBLLDMYRWKZHJH-GZFFIEOGSA-N. The full InChI is InChI=1S/C28H29NO6/c1-17-8-13-21-24(26(2)23(31)14-15-28(17,26)33)34-25(32)27(21)16-22(18-9-11-20(30)12-10-18)29(35-27)19-6-4-3-5-7-19/h3-7,9-12,14-15,17,21-22,24,30,33H,8,13,16H2,1-2H3/t17-,21+,22?,24+,26-,27?,28+/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-dimethyl-2-phenylspiro[1,2-oxazolidine-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-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione has a molecular weight of 475.54 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 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-dimethyl-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione is sourced from PubChem (CID 58399540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).