(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-methoxyphenyl)-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

C29H31NO6 — CID 56663258

IUPAC(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-methoxyphenyl)-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
SMILESCOc1ccc(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/C29H31NO6/c1-18-9-14-22-25(27(2)24(31)15-16-29(18,27)33)35-26(32)28(22)17-23(19-10-12-21(34-3)13-11-19)30(36-28)20-7-5-4-6-8-20/h4-8,10-13,15-16,18,22-23,25,33H,9,14,17H2,1-3H3/t18-,22+,23?,25+,27-,28-,29+/m0/s1
InChIKeyMKXGBOVOWYQWMT-DLZOMLQTSA-N
MW489.57 g/mol
LogP4.16
Rot. Bonds3

About (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-methoxyphenyl)-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,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-methoxyphenyl)-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 56663258) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-methoxyphenyl)-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,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-methoxyphenyl)-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 CID56663258
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-methoxyphenyl)-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
SMILESCOc1ccc(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/C29H31NO6/c1-18-9-14-22-25(27(2)24(31)15-16-29(18,27)33)35-26(32)28(22)17-23(19-10-12-21(34-3)13-11-19)30(36-28)20-7-5-4-6-8-20/h4-8,10-13,15-16,18,22-23,25,33H,9,14,17H2,1-3H3/t18-,22+,23?,25+,27-,28-,29+/m0/s1
InChIKeyMKXGBOVOWYQWMT-DLZOMLQTSA-N
XLogP4.16
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-methoxyphenyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-methoxyphenyl)-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,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-methoxyphenyl)-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 56663258) is (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-methoxyphenyl)-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,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-methoxyphenyl)-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,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-methoxyphenyl)-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 COc1ccc(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-3-(4-methoxyphenyl)-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 MKXGBOVOWYQWMT-DLZOMLQTSA-N. The full InChI is InChI=1S/C29H31NO6/c1-18-9-14-22-25(27(2)24(31)15-16-29(18,27)33)35-26(32)28(22)17-23(19-10-12-21(34-3)13-11-19)30(36-28)20-7-5-4-6-8-20/h4-8,10-13,15-16,18,22-23,25,33H,9,14,17H2,1-3H3/t18-,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-3-(4-methoxyphenyl)-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,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-3-(4-methoxyphenyl)-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 489.57 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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-3-(4-methoxyphenyl)-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 56663258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).