(1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

C26H44O2 — CID 102183355

IUPAC(1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESC=C(CC[C@@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2)CC[C@@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C26H44O2/c1-18(8-14-25(27)21(2,3)19-10-12-23(25,6)16-19)9-15-26(28)22(4,5)20-11-13-24(26,7)17-20/h19-20,27-28H,1,8-17H2,2-7H3/t19-,20-,23+,24+,25+,26+/m0/s1
InChIKeyJWWNYRHGOIWVIQ-BOTQWXNASA-N
MW388.64 g/mol
LogP6.26
Rot. Bonds6

About (1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 102183355) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is (1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID102183355
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name(1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESC=C(CC[C@@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2)CC[C@@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C26H44O2/c1-18(8-14-25(27)21(2,3)19-10-12-23(25,6)16-19)9-15-26(28)22(4,5)20-11-13-24(26,7)17-20/h19-20,27-28H,1,8-17H2,2-7H3/t19-,20-,23+,24+,25+,26+/m0/s1
InChIKeyJWWNYRHGOIWVIQ-BOTQWXNASA-N
XLogP6.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol
CID 115401258
(1R,2R,4S)-2-[(2R)-2-hydroxypropyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10878485
(1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol
CID 100962458
1,3,3-trimethyl-2-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 103006613
(1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 101234251
1,3,3-trimethyl-2-[(4-propan-2-ylphenyl)methyl]bicyclo[2.2.1]heptan-2-ol
CID 115401282
1,3,3-trimethyl-2-(1,3-thiazol-5-ylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 112642072
2-[(5-chlorothiophen-2-yl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 113302823
2-[(2,3-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 115401287
2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 115401415
1,3,3-trimethyl-2-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 113446853
2-[(3-chlorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 115401361

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (CID 102183355) is (1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is C=C(CC[C@@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2)CC[C@@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2.
What is the InChIKey of (1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is JWWNYRHGOIWVIQ-BOTQWXNASA-N. The full InChI is InChI=1S/C26H44O2/c1-18(8-14-25(27)21(2,3)19-10-12-23(25,6)16-19)9-15-26(28)22(4,5)20-11-13-24(26,7)17-20/h19-20,27-28H,1,8-17H2,2-7H3/t19-,20-,23+,24+,25+,26+/m0/s1.
What are the key properties of (1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 388.64 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 102183355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).