[(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol

C21H30O2 — CID 59062195

IUPAC[(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol
SMILESOCC1[C@@H](C2CCC([C@H]3C(CO)[C@H]4C=C[C@@H]3C4)C2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C21H30O2/c22-10-18-12-1-3-14(7-12)20(18)16-5-6-17(9-16)21-15-4-2-13(8-15)19(21)11-23/h1-4,12-23H,5-11H2/t12-,13+,14+,15-,16?,17?,18?,19?,20-,21+
InChIKeyKADCTJLWIKHGPQ-DBNWRGAZSA-N
MW314.47 g/mol
LogP3.26
Rot. Bonds4

About [(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol

[(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol (PubChem CID 59062195) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is [(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol.

Molecular Properties

Compound Name[(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol
PubChem CID59062195
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name[(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol
SMILESOCC1[C@@H](C2CCC([C@H]3C(CO)[C@H]4C=C[C@@H]3C4)C2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C21H30O2/c22-10-18-12-1-3-14(7-12)20(18)16-5-6-17(9-16)21-15-4-2-13(8-15)19(21)11-23/h1-4,12-23H,5-11H2/t12-,13+,14+,15-,16?,17?,18?,19?,20-,21+
InChIKeyKADCTJLWIKHGPQ-DBNWRGAZSA-N
XLogP3.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol with MolForge

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Related Compounds

[(1S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 23555960
[(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol
CID 11031451
tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene
CID 521932
[(1S,2S,3R,4S)-3-amino-2-bicyclo[2.2.1]heptanyl]methanol
CID 18389676
methyl (1R,3R,4S)-3-[3-[(1R,2S,4S)-3-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59062189
hexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadeca-6,13-diene
CID 100957910
2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 131725725
7-(hydroxymethyl)octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
CID 139797035
tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139892609
(1S,4S,7S,10S)-pentacyclo[8.2.1.14,7.02,9.03,8]tetradecane
CID 124764509
tetracyclo[7.2.1.02,8.03,6]dodec-10-ene
CID 173019207
2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
CID 59748043

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The IUPAC name of [(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol (CID 59062195) is [(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol.
What is the SMILES notation for [(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The canonical SMILES for [(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol is OCC1[C@@H](C2CCC([C@H]3C(CO)[C@H]4C=C[C@@H]3C4)C2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The InChIKey is KADCTJLWIKHGPQ-DBNWRGAZSA-N. The full InChI is InChI=1S/C21H30O2/c22-10-18-12-1-3-14(7-12)20(18)16-5-6-17(9-16)21-15-4-2-13(8-15)19(21)11-23/h1-4,12-23H,5-11H2/t12-,13+,14+,15-,16?,17?,18?,19?,20-,21+.
What are the key properties of [(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol?
[(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol has a molecular weight of 314.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol is sourced from PubChem (CID 59062195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).