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

C29H31NO5 — CID 56676950

IUPAC(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
SMILESCc1ccc(C2C[C@@]3(ON2c2ccccc2)C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)cc1
InChIInChI=1S/C29H31NO5/c1-18-9-12-20(13-10-18)23-17-28(35-30(23)21-7-5-4-6-8-21)22-14-11-19(2)29(33)16-15-24(31)27(29,3)25(22)34-26(28)32/h4-10,12-13,15-16,19,22-23,25,33H,11,14,17H2,1-3H3/t19-,22+,23?,25+,27-,28-,29+/m0/s1
InChIKeyVTLJWWGEHIFJLQ-NSUAUOIWSA-N
MW473.57 g/mol
LogP4.46
Rot. Bonds2

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

(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (PubChem CID 56676950) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-methylphenyl)-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,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
PubChem CID56676950
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
SMILESCc1ccc(C2C[C@@]3(ON2c2ccccc2)C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)cc1
InChIInChI=1S/C29H31NO5/c1-18-9-12-20(13-10-18)23-17-28(35-30(23)21-7-5-4-6-8-21)22-14-11-19(2)29(33)16-15-24(31)27(29,3)25(22)34-26(28)32/h4-10,12-13,15-16,19,22-23,25,33H,11,14,17H2,1-3H3/t19-,22+,23?,25+,27-,28-,29+/m0/s1
InChIKeyVTLJWWGEHIFJLQ-NSUAUOIWSA-N
XLogP4.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-methylphenyl)-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,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-methylphenyl)-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,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (CID 56676950) is (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-methylphenyl)-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,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-methylphenyl)-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,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione is Cc1ccc(C2C[C@@]3(ON2c2ccccc2)C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)cc1.
What is the InChIKey of (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
The InChIKey is VTLJWWGEHIFJLQ-NSUAUOIWSA-N. The full InChI is InChI=1S/C29H31NO5/c1-18-9-12-20(13-10-18)23-17-28(35-30(23)21-7-5-4-6-8-21)22-14-11-19(2)29(33)16-15-24(31)27(29,3)25(22)34-26(28)32/h4-10,12-13,15-16,19,22-23,25,33H,11,14,17H2,1-3H3/t19-,22+,23?,25+,27-,28-,29+/m0/s1.
What are the key properties of (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione?
(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-methylphenyl)-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 473.57 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(4-methylphenyl)-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 56676950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).