(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene

C45H62F2O4 — CID 70532974

IUPAC(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene
SMILESCCOC(C)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2C(/C=C\C3=C(C)[C@@H](OCc4ccccc4)C[C@H](OCc4ccccc4)C3)=CCC[C@]12C
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/h9-14,16-22,32,34,39-42H,8,15,23-31H2,1-7H3/b22-21-/t32-,34?,39-,40-,41+,42+,44-/m1/s1
InChIKeyFHMMUKAEZKGZIC-QCTBXVDDSA-N
MW704.98 g/mol
LogP11.81
Rot. Bonds17

About (1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene

(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene (PubChem CID 70532974) has the molecular formula C45H62F2O4 and a molecular weight of 704.98 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene
PubChem CID70532974
Molecular FormulaC45H62F2O4
Molecular Weight704.98 g/mol
Exact Mass704.46
IUPAC Name(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene
SMILESCCOC(C)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2C(/C=C\C3=C(C)[C@@H](OCc4ccccc4)C[C@H](OCc4ccccc4)C3)=CCC[C@]12C
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/h9-14,16-22,32,34,39-42H,8,15,23-31H2,1-7H3/b22-21-/t32-,34?,39-,40-,41+,42+,44-/m1/s1
InChIKeyFHMMUKAEZKGZIC-QCTBXVDDSA-N
XLogP11.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
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,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene with MolForge

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Related Compounds

[(1R,5S)-5-acetyloxy-3-[(Z)-2-[7a-methyl-1-[7,7,7-trifluoro-5,6-dihydroxy-4-oxo-6-(trifluoromethyl)heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] acetate
CID 162565372
(1R,2S,3R)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)-4-methylcyclohex-4-ene-1,3-diol
CID 45484891
(1R,2R,3R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)-4-methylcyclohex-4-ene-1,3-diol
CID 91475875
[(1S)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] decanoate
CID 163203235
[(1R,5S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-acetyloxy-4-methylcyclohex-3-en-1-yl] acetate
CID 67788739
(1S,3S)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol
CID 10668846
(1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol
CID 163510138
3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 74992440
(1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 54392381
(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 52934533
[(7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 89472497
[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 59054934

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene?
The IUPAC name of (1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene (CID 70532974) is (1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene.
What is the SMILES notation for (1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene?
The canonical SMILES for (1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene is CCOC(C)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2C(/C=C\C3=C(C)[C@@H](OCc4ccccc4)C[C@H](OCc4ccccc4)C3)=CCC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene?
The InChIKey is FHMMUKAEZKGZIC-QCTBXVDDSA-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/h9-14,16-22,32,34,39-42H,8,15,23-31H2,1-7H3/b22-21-/t32-,34?,39-,40-,41+,42+,44-/m1/s1.
What are the key properties of (1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene?
(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene has a molecular weight of 704.98 g/mol, XLogP of 11.81, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[(Z)-2-[(3S,5R)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene is sourced from PubChem (CID 70532974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).