(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid

C44H42N2O8 — CID 6710415

IUPAC(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccc(OCCO)cc1
InChIInChI=1S/C44H42N2O8/c47-25-26-53-32-18-16-31(17-19-32)39-44(33-27-28(15-20-34(33)45-42(44)51)21-24-43(52)22-9-1-2-10-23-43)35(40(48)49)37-41(50)54-38(30-13-7-4-8-14-30)36(46(37)39)29-11-5-3-6-12-29/h3-8,11-20,27,35-39,47,52H,1-2,9-10,22-23,25-26H2,(H,45,51)(H,48,49)/t35-,36-,37-,38+,39+,44-/m0/s1
InChIKeyLRUNGLGGHPAKPZ-UEWBMVEHSA-N
MW726.83 g/mol
LogP5.85
Rot. Bonds7

About (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid

(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid (PubChem CID 6710415) has the molecular formula C44H42N2O8 and a molecular weight of 726.83 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid.

Molecular Properties

Compound Name(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
PubChem CID6710415
Molecular FormulaC44H42N2O8
Molecular Weight726.83 g/mol
Exact Mass726.29
IUPAC Name(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccc(OCCO)cc1
InChIInChI=1S/C44H42N2O8/c47-25-26-53-32-18-16-31(17-19-32)39-44(33-27-28(15-20-34(33)45-42(44)51)21-24-43(52)22-9-1-2-10-23-43)35(40(48)49)37-41(50)54-38(30-13-7-4-8-14-30)36(46(37)39)29-11-5-3-6-12-29/h3-8,11-20,27,35-39,47,52H,1-2,9-10,22-23,25-26H2,(H,45,51)(H,48,49)/t35-,36-,37-,38+,39+,44-/m0/s1
InChIKeyLRUNGLGGHPAKPZ-UEWBMVEHSA-N
XLogP5.85
TPSA145.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?
The IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid (CID 6710415) is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid.
What is the SMILES notation for (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?
The canonical SMILES for (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid is O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccc(OCCO)cc1.
What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?
The InChIKey is LRUNGLGGHPAKPZ-UEWBMVEHSA-N. The full InChI is InChI=1S/C44H42N2O8/c47-25-26-53-32-18-16-31(17-19-32)39-44(33-27-28(15-20-34(33)45-42(44)51)21-24-43(52)22-9-1-2-10-23-43)35(40(48)49)37-41(50)54-38(30-13-7-4-8-14-30)36(46(37)39)29-11-5-3-6-12-29/h3-8,11-20,27,35-39,47,52H,1-2,9-10,22-23,25-26H2,(H,45,51)(H,48,49)/t35-,36-,37-,38+,39+,44-/m0/s1.
What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?
(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid has a molecular weight of 726.83 g/mol, XLogP of 5.85, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid is sourced from PubChem (CID 6710415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).