[(4aR)-4-methoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-(1-bicyclo[2.2.1]heptanyl)methanol

C19H30O2 — CID 163573256

IUPAC[(4aR)-4-methoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-(1-bicyclo[2.2.1]heptanyl)methanol
SMILESCOC1CCC(C(O)C23CCC(CC2)C3)C2CC=CC[C@@H]12
InChIInChI=1S/C19H30O2/c1-21-17-7-6-16(14-4-2-3-5-15(14)17)18(20)19-10-8-13(12-19)9-11-19/h2-3,13-18,20H,4-12H2,1H3/t13?,14?,15-,16?,17?,18?,19?/m1/s1
InChIKeyGBFKBJAUBQOVBZ-BFMBOEQASA-N
MW290.45 g/mol
LogP3.93
Rot. Bonds3

About [(4aR)-4-methoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-(1-bicyclo[2.2.1]heptanyl)methanol

[(4aR)-4-methoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-(1-bicyclo[2.2.1]heptanyl)methanol (PubChem CID 163573256) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is [(4aR)-4-methoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-(1-bicyclo[2.2.1]heptanyl)methanol.

Molecular Properties

Compound Name[(4aR)-4-methoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-(1-bicyclo[2.2.1]heptanyl)methanol
PubChem CID163573256
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name[(4aR)-4-methoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-(1-bicyclo[2.2.1]heptanyl)methanol
SMILESCOC1CCC(C(O)C23CCC(CC2)C3)C2CC=CC[C@@H]12
InChIInChI=1S/C19H30O2/c1-21-17-7-6-16(14-4-2-3-5-15(14)17)18(20)19-10-8-13(12-19)9-11-19/h2-3,13-18,20H,4-12H2,1H3/t13?,14?,15-,16?,17?,18?,19?/m1/s1
InChIKeyGBFKBJAUBQOVBZ-BFMBOEQASA-N
XLogP3.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
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 [(4aR)-4-methoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-(1-bicyclo[2.2.1]heptanyl)methanol?
The IUPAC name of [(4aR)-4-methoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-(1-bicyclo[2.2.1]heptanyl)methanol (CID 163573256) is [(4aR)-4-methoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-(1-bicyclo[2.2.1]heptanyl)methanol.
What is the SMILES notation for [(4aR)-4-methoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-(1-bicyclo[2.2.1]heptanyl)methanol?
The canonical SMILES for [(4aR)-4-methoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-(1-bicyclo[2.2.1]heptanyl)methanol is COC1CCC(C(O)C23CCC(CC2)C3)C2CC=CC[C@@H]12.
What is the InChIKey of [(4aR)-4-methoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-(1-bicyclo[2.2.1]heptanyl)methanol?
The InChIKey is GBFKBJAUBQOVBZ-BFMBOEQASA-N. The full InChI is InChI=1S/C19H30O2/c1-21-17-7-6-16(14-4-2-3-5-15(14)17)18(20)19-10-8-13(12-19)9-11-19/h2-3,13-18,20H,4-12H2,1H3/t13?,14?,15-,16?,17?,18?,19?/m1/s1.
What are the key properties of [(4aR)-4-methoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-(1-bicyclo[2.2.1]heptanyl)methanol?
[(4aR)-4-methoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-(1-bicyclo[2.2.1]heptanyl)methanol has a molecular weight of 290.45 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-4-methoxy-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-(1-bicyclo[2.2.1]heptanyl)methanol is sourced from PubChem (CID 163573256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).