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

C29H29NO7 — CID 58399539

IUPAC(3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-4'-(2-nitrophenyl)-5'-phenylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-oxolane]-2,9-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)C23CC(c2ccccc2[N+](=O)[O-])C(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C29H29NO7/c1-17-12-13-21-25(27(2)23(31)14-15-29(17,27)33)36-26(32)28(21)16-20(19-10-6-7-11-22(19)30(34)35)24(37-28)18-8-4-3-5-9-18/h3-11,14-15,17,20-21,24-25,33H,12-13,16H2,1-2H3/t17-,20?,21+,24?,25+,27-,28?,29+/m0/s1
InChIKeyGSUCFJYCRMNITP-ROHZNASBSA-N
MW503.55 g/mol
LogP4.43
Rot. Bonds3

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

(3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-4'-(2-nitrophenyl)-5'-phenylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-oxolane]-2,9-dione (PubChem CID 58399539) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-4'-(2-nitrophenyl)-5'-phenylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-oxolane]-2,9-dione.

Molecular Properties

Compound Name(3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-4'-(2-nitrophenyl)-5'-phenylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-oxolane]-2,9-dione
PubChem CID58399539
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name(3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-4'-(2-nitrophenyl)-5'-phenylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-oxolane]-2,9-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)C23CC(c2ccccc2[N+](=O)[O-])C(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O
InChIInChI=1S/C29H29NO7/c1-17-12-13-21-25(27(2)23(31)14-15-29(17,27)33)36-26(32)28(21)16-20(19-10-6-7-11-22(19)30(34)35)24(37-28)18-8-4-3-5-9-18/h3-11,14-15,17,20-21,24-25,33H,12-13,16H2,1-2H3/t17-,20?,21+,24?,25+,27-,28?,29+/m0/s1
InChIKeyGSUCFJYCRMNITP-ROHZNASBSA-N
XLogP4.43
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-4'-(2-nitrophenyl)-5'-phenylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-oxolane]-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-4'-(2-nitrophenyl)-5'-phenylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-oxolane]-2,9-dione?
The IUPAC name of (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-4'-(2-nitrophenyl)-5'-phenylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-oxolane]-2,9-dione (CID 58399539) is (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-4'-(2-nitrophenyl)-5'-phenylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-oxolane]-2,9-dione.
What is the SMILES notation for (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-4'-(2-nitrophenyl)-5'-phenylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-oxolane]-2,9-dione?
The canonical SMILES for (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-4'-(2-nitrophenyl)-5'-phenylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-oxolane]-2,9-dione is C[C@H]1CC[C@@H]2[C@@H](OC(=O)C23CC(c2ccccc2[N+](=O)[O-])C(c2ccccc2)O3)[C@]2(C)C(=O)C=C[C@@]12O.
What is the InChIKey of (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-4'-(2-nitrophenyl)-5'-phenylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-oxolane]-2,9-dione?
The InChIKey is GSUCFJYCRMNITP-ROHZNASBSA-N. The full InChI is InChI=1S/C29H29NO7/c1-17-12-13-21-25(27(2)23(31)14-15-29(17,27)33)36-26(32)28(21)16-20(19-10-6-7-11-22(19)30(34)35)24(37-28)18-8-4-3-5-9-18/h3-11,14-15,17,20-21,24-25,33H,12-13,16H2,1-2H3/t17-,20?,21+,24?,25+,27-,28?,29+/m0/s1.
What are the key properties of (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-4'-(2-nitrophenyl)-5'-phenylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-oxolane]-2,9-dione?
(3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-4'-(2-nitrophenyl)-5'-phenylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-oxolane]-2,9-dione has a molecular weight of 503.55 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-4'-(2-nitrophenyl)-5'-phenylspiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-oxolane]-2,9-dione is sourced from PubChem (CID 58399539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).