(1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene

C45H62F2O4 — CID 54573581

IUPAC(1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CCC(F)(F)C(C)(C)OC(C)OCC)CC[C@@H]23)C[C@H](OCc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C45H62F2O4/c1-8-48-34(4)51-43(5,6)45(46,47)27-25-32(2)40-23-24-41-37(20-15-26-44(40,41)7)21-22-38-28-39(49-30-35-16-11-9-12-17-35)29-42(33(38)3)50-31-36-18-13-10-14-19-36/h9-14,16-19,21-22,32,34,39-42H,3,8,15,20,23-31H2,1-2,4-7H3/t32-,34?,39+,40-,41+,42-,44-/m1/s1
InChIKeyZZADXAJTIRLUGU-INJVVXITSA-N
MW704.98 g/mol
LogP11.81
Rot. Bonds16

About (1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene

(1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 54573581) has the molecular formula C45H62F2O4 and a molecular weight of 704.98 g/mol. Its IUPAC name is (1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

Compound Name(1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
PubChem CID54573581
Molecular FormulaC45H62F2O4
Molecular Weight704.98 g/mol
Exact Mass704.46
IUPAC Name(1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CCC(F)(F)C(C)(C)OC(C)OCC)CC[C@@H]23)C[C@H](OCc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C45H62F2O4/c1-8-48-34(4)51-43(5,6)45(46,47)27-25-32(2)40-23-24-41-37(20-15-26-44(40,41)7)21-22-38-28-39(49-30-35-16-11-9-12-17-35)29-42(33(38)3)50-31-36-18-13-10-14-19-36/h9-14,16-19,21-22,32,34,39-42H,3,8,15,20,23-31H2,1-2,4-7H3/t32-,34?,39+,40-,41+,42-,44-/m1/s1
InChIKeyZZADXAJTIRLUGU-INJVVXITSA-N
XLogP11.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.98
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The IUPAC name of (1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (CID 54573581) is (1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.
What is the SMILES notation for (1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The canonical SMILES for (1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CCC(F)(F)C(C)(C)OC(C)OCC)CC[C@@H]23)C[C@H](OCc2ccccc2)C[C@H]1OCc1ccccc1.
What is the InChIKey of (1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
The InChIKey is ZZADXAJTIRLUGU-INJVVXITSA-N. The full InChI is InChI=1S/C45H62F2O4/c1-8-48-34(4)51-43(5,6)45(46,47)27-25-32(2)40-23-24-41-37(20-15-26-44(40,41)7)21-22-38-28-39(49-30-35-16-11-9-12-17-35)29-42(33(38)3)50-31-36-18-13-10-14-19-36/h9-14,16-19,21-22,32,34,39-42H,3,8,15,20,23-31H2,1-2,4-7H3/t32-,34?,39+,40-,41+,42-,44-/m1/s1.
What are the key properties of (1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?
(1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 704.98 g/mol, XLogP of 11.81, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methylidene-3,5-bis(phenylmethoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 54573581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).