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

C29H28N2O5 — CID 56666690

IUPAC4-[(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2',9'-dioxo-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-3-yl]benzonitrile
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2ccc(C#N)cc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C29H28N2O5/c1-18-8-13-22-25(27(2)24(32)14-15-29(18,27)34)35-26(33)28(22)16-23(20-11-9-19(17-30)10-12-20)31(36-28)21-6-4-3-5-7-21/h3-7,9-12,14-15,18,22-23,25,34H,8,13,16H2,1-2H3/t18-,22+,23?,25+,27-,28-,29+/m0/s1
InChIKeyWRDSVSAGVFQKTP-DLZOMLQTSA-N
MW484.55 g/mol
LogP4.03
Rot. Bonds2

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

4-[(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2',9'-dioxo-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-3-yl]benzonitrile (PubChem CID 56666690) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 4-[(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2',9'-dioxo-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2',9'-dioxo-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-3-yl]benzonitrile
PubChem CID56666690
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name4-[(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2',9'-dioxo-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-3-yl]benzonitrile
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2ccc(C#N)cc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C29H28N2O5/c1-18-8-13-22-25(27(2)24(32)14-15-29(18,27)34)35-26(33)28(22)16-23(20-11-9-19(17-30)10-12-20)31(36-28)21-6-4-3-5-7-21/h3-7,9-12,14-15,18,22-23,25,34H,8,13,16H2,1-2H3/t18-,22+,23?,25+,27-,28-,29+/m0/s1
InChIKeyWRDSVSAGVFQKTP-DLZOMLQTSA-N
XLogP4.03
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2',9'-dioxo-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2',9'-dioxo-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-3-yl]benzonitrile?
The IUPAC name of 4-[(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2',9'-dioxo-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-3-yl]benzonitrile (CID 56666690) is 4-[(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2',9'-dioxo-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-3-yl]benzonitrile.
What is the SMILES notation for 4-[(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2',9'-dioxo-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-3-yl]benzonitrile?
The canonical SMILES for 4-[(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2',9'-dioxo-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-3-yl]benzonitrile is C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2ccc(C#N)cc2)N(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O.
What is the InChIKey of 4-[(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2',9'-dioxo-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-3-yl]benzonitrile?
The InChIKey is WRDSVSAGVFQKTP-DLZOMLQTSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-18-8-13-22-25(27(2)24(32)14-15-29(18,27)34)35-26(33)28(22)16-23(20-11-9-19(17-30)10-12-20)31(36-28)21-6-4-3-5-7-21/h3-7,9-12,14-15,18,22-23,25,34H,8,13,16H2,1-2H3/t18-,22+,23?,25+,27-,28-,29+/m0/s1.
What are the key properties of 4-[(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2',9'-dioxo-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-3-yl]benzonitrile?
4-[(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2',9'-dioxo-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-3-yl]benzonitrile has a molecular weight of 484.55 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-2',9'-dioxo-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[4,5-b]furan]-3-yl]benzonitrile is sourced from PubChem (CID 56666690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).