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

C29H31NO5 — CID 56659793

IUPAC(3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(2-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
SMILESCc1ccccc1C1C[C@@]2(ON1c1ccccc1)C(=O)O[C@@H]1[C@H]2CC[C@H](C)[C@]2(O)C=CC(=O)[C@@]12C
InChIInChI=1S/C29H31NO5/c1-18-9-7-8-12-21(18)23-17-28(35-30(23)20-10-5-4-6-11-20)22-14-13-19(2)29(33)16-15-24(31)27(29,3)25(22)34-26(28)32/h4-12,15-16,19,22-23,25,33H,13-14,17H2,1-3H3/t19-,22+,23?,25+,27-,28-,29+/m0/s1
InChIKeyDEASBOHXWUZSTE-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-(2-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-(2-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (PubChem CID 56659793) 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-(2-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-(2-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
PubChem CID56659793
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-(2-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione
SMILESCc1ccccc1C1C[C@@]2(ON1c1ccccc1)C(=O)O[C@@H]1[C@H]2CC[C@H](C)[C@]2(O)C=CC(=O)[C@@]12C
InChIInChI=1S/C29H31NO5/c1-18-9-7-8-12-21(18)23-17-28(35-30(23)20-10-5-4-6-11-20)22-14-13-19(2)29(33)16-15-24(31)27(29,3)25(22)34-26(28)32/h4-12,15-16,19,22-23,25,33H,13-14,17H2,1-3H3/t19-,22+,23?,25+,27-,28-,29+/m0/s1
InChIKeyDEASBOHXWUZSTE-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-(2-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-(2-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-(2-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione (CID 56659793) is (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(2-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-(2-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-(2-methylphenyl)-2-phenylspiro[1,2-oxazolidine-5,3'-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan]-2',9'-dione is Cc1ccccc1C1C[C@@]2(ON1c1ccccc1)C(=O)O[C@@H]1[C@H]2CC[C@H](C)[C@]2(O)C=CC(=O)[C@@]12C.
What is the InChIKey of (3'aR,5S,6'S,6'aS,9'aS,9'bR)-6'a-hydroxy-6',9'a-dimethyl-3-(2-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 DEASBOHXWUZSTE-NSUAUOIWSA-N. The full InChI is InChI=1S/C29H31NO5/c1-18-9-7-8-12-21(18)23-17-28(35-30(23)20-10-5-4-6-11-20)22-14-13-19(2)29(33)16-15-24(31)27(29,3)25(22)34-26(28)32/h4-12,15-16,19,22-23,25,33H,13-14,17H2,1-3H3/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-(2-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-(2-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-(2-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 56659793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).