tert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate

C22H38O2 — CID 118545545

IUPACtert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
SMILESC/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(=O)OC(C)(C)C)CC[C@@H]12
InChIInChI=1S/C22H38O2/c1-7-17-11-9-15-22(6)18(13-14-19(17)22)16(2)10-8-12-20(23)24-21(3,4)5/h7,16,18-19H,8-15H2,1-6H3/b17-7+/t16-,18-,19+,22-/m1/s1
InChIKeyMPGBKJHDSDHOFA-RUIDFKJYSA-N
MW334.54 g/mol
LogP6.30
Rot. Bonds5

About tert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate

tert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate (PubChem CID 118545545) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is tert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
PubChem CID118545545
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Nametert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
SMILESC/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(=O)OC(C)(C)C)CC[C@@H]12
InChIInChI=1S/C22H38O2/c1-7-17-11-9-15-22(6)18(13-14-19(17)22)16(2)10-8-12-20(23)24-21(3,4)5/h7,16,18-19H,8-15H2,1-6H3/b17-7+/t16-,18-,19+,22-/m1/s1
InChIKeyMPGBKJHDSDHOFA-RUIDFKJYSA-N
XLogP6.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?
The IUPAC name of tert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate (CID 118545545) is tert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate.
What is the SMILES notation for tert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?
The canonical SMILES for tert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate is C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(=O)OC(C)(C)C)CC[C@@H]12.
What is the InChIKey of tert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?
The InChIKey is MPGBKJHDSDHOFA-RUIDFKJYSA-N. The full InChI is InChI=1S/C22H38O2/c1-7-17-11-9-15-22(6)18(13-14-19(17)22)16(2)10-8-12-20(23)24-21(3,4)5/h7,16,18-19H,8-15H2,1-6H3/b17-7+/t16-,18-,19+,22-/m1/s1.
What are the key properties of tert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate?
tert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate has a molecular weight of 334.54 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate is sourced from PubChem (CID 118545545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).