(1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane

C43H76 — CID 123164523

IUPAC(1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane
SMILESCC(C)C(C)(C)[C@](C)([C@H](C)[C@H]1[C@@H](C)C2(C)C(C)(C)[C@]12C)[C@@H](C)[C@H](C)C(C)(C)[C@@H](C)[C@H](C)C12CC1(C13CC1(C(C)(C)C)C3)C2
InChIInChI=1S/C43H76/c1-25(2)35(14,15)37(18,30(7)32-31(8)38(19)36(16,17)39(32,38)20)28(5)26(3)34(12,13)27(4)29(6)40-21-42(40,22-40)43-23-41(43,24-43)33(9,10)11/h25-32H,21-24H2,1-20H3/t26-,27-,28-,29-,30+,31+,32-,37-,38?,39-,40?,41?,42?,43?/m0/s1
InChIKeyXTTHFFCFEKYVKY-DKHFBXKKSA-N
MW593.08 g/mol
LogP12.81
Rot. Bonds11

About (1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane

(1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane (PubChem CID 123164523) has the molecular formula C43H76 and a molecular weight of 593.08 g/mol. Its IUPAC name is (1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane.

Molecular Properties

Compound Name(1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane
PubChem CID123164523
Molecular FormulaC43H76
Molecular Weight593.08 g/mol
Exact Mass592.59
IUPAC Name(1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane
SMILESCC(C)C(C)(C)[C@](C)([C@H](C)[C@H]1[C@@H](C)C2(C)C(C)(C)[C@]12C)[C@@H](C)[C@H](C)C(C)(C)[C@@H](C)[C@H](C)C12CC1(C13CC1(C(C)(C)C)C3)C2
InChIInChI=1S/C43H76/c1-25(2)35(14,15)37(18,30(7)32-31(8)38(19)36(16,17)39(32,38)20)28(5)26(3)34(12,13)27(4)29(6)40-21-42(40,22-40)43-23-41(43,24-43)33(9,10)11/h25-32H,21-24H2,1-20H3/t26-,27-,28-,29-,30+,31+,32-,37-,38?,39-,40?,41?,42?,43?/m0/s1
InChIKeyXTTHFFCFEKYVKY-DKHFBXKKSA-N
XLogP12.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane with MolForge

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Related Compounds

3-Fluoro-4-methyl-2-(3-methylbutan-2-yl)tricyclo[2.1.0.01,3]pentane
CID 154979729
1,2-Di(cyclobutyl)-1,5-dipropylcyclopentane
CID 57140572
10-Propyltrispiro[2.0.0.25.24.33]dodecane
CID 57272615
1-Nonylprismane
CID 57277372
Cyclobutane;cyclobutylcyclobutane;cyclopropane;1-cyclopropyl-2-propan-2-ylcyclopropane;2,5-dimethylhexane;ethane;1-(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67-hexahexacontamethyloctahexacontan-2-yl)-2-(1-propan-2-ylcyclopropyl)cyclopropane;bis(2-methylpropane);2,2,4,4,5-pentamethylhexane;propane;propan-2-ylcyclopropane;2,2,3,3-tetramethylbutane;2,2,4-trimethylpentane
CID 90701121
2',3,3',5-Tetramethylspiro[bicyclo[2.1.0]pentane-2,1'-cyclopropane]
CID 90726040
1-Ethyl-4-methyl-9-[3-methyl-4-(5-methylspiro[2.2]pentan-2-yl)butyl]tricyclo[5.2.0.02,5]nonane
CID 90776358
2-[2-[3-(2-Butan-2-yl-5-methyl-5-bicyclo[2.1.0]pentanyl)-4-methylhexan-2-yl]cyclopropyl]-2-methyl-5,5-di(propan-2-yl)bicyclo[2.1.0]pentane
CID 90789008
2,5-Dimethyl-3-[(1,3,4-trimethyl-2-bicyclo[1.1.0]butanyl)methyl]bicyclo[2.1.0]pentane
CID 90798329
3-Ethyl-2,5-dimethyl-2-(2-methyl-1-propan-2-ylcyclopropyl)bicyclo[2.1.0]pentane
CID 90815022
2-Cyclobutyl-1-cyclopropyl-1-(2-methylpropyl)-5-propan-2-ylcyclopentane
CID 90879840
2-Butan-2-yl-2,3-dimethyltricyclo[2.1.0.01,3]pentane
CID 90884004

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane?
The IUPAC name of (1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane (CID 123164523) is (1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane.
What is the SMILES notation for (1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane?
The canonical SMILES for (1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane is CC(C)C(C)(C)[C@](C)([C@H](C)[C@H]1[C@@H](C)C2(C)C(C)(C)[C@]12C)[C@@H](C)[C@H](C)C(C)(C)[C@@H](C)[C@H](C)C12CC1(C13CC1(C(C)(C)C)C3)C2.
What is the InChIKey of (1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane?
The InChIKey is XTTHFFCFEKYVKY-DKHFBXKKSA-N. The full InChI is InChI=1S/C43H76/c1-25(2)35(14,15)37(18,30(7)32-31(8)38(19)36(16,17)39(32,38)20)28(5)26(3)34(12,13)27(4)29(6)40-21-42(40,22-40)43-23-41(43,24-43)33(9,10)11/h25-32H,21-24H2,1-20H3/t26-,27-,28-,29-,30+,31+,32-,37-,38?,39-,40?,41?,42?,43?/m0/s1.
What are the key properties of (1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane?
(1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane has a molecular weight of 593.08 g/mol, XLogP of 12.81, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2-[(2R,3S,4S,5S,7S,8S)-8-[3-(3-tert-butyl-1-bicyclo[1.1.0]butanyl)-1-bicyclo[1.1.0]butanyl]-3-(2,3-dimethylbutan-2-yl)-3,4,5,6,6,7-hexamethylnonan-2-yl]-1,3,4,5,5-pentamethylbicyclo[2.1.0]pentane is sourced from PubChem (CID 123164523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).