5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol

C20H36O — CID 14137617

IUPAC5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol
SMILESCC1=CCC[C@@H]2[C@@](C)(CCC(C)CCO)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H36O/c1-15(11-14-21)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,15,17-18,21H,6,8-14H2,1-5H3/t15?,17-,18-,19+,20+/m1/s1
InChIKeyFHVJHEHGTUHWEN-GKEPGTTFSA-N
MW292.51 g/mol
LogP5.58
Rot. Bonds5

About 5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol

5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol (PubChem CID 14137617) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is 5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol.

Molecular Properties

Compound Name5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol
PubChem CID14137617
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol
SMILESCC1=CCC[C@@H]2[C@@](C)(CCC(C)CCO)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H36O/c1-15(11-14-21)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,15,17-18,21H,6,8-14H2,1-5H3/t15?,17-,18-,19+,20+/m1/s1
InChIKeyFHVJHEHGTUHWEN-GKEPGTTFSA-N
XLogP5.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol?
The IUPAC name of 5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol (CID 14137617) is 5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol.
What is the SMILES notation for 5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol?
The canonical SMILES for 5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol is CC1=CCC[C@@H]2[C@@](C)(CCC(C)CCO)[C@H](C)CC[C@@]12C.
What is the InChIKey of 5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol?
The InChIKey is FHVJHEHGTUHWEN-GKEPGTTFSA-N. The full InChI is InChI=1S/C20H36O/c1-15(11-14-21)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,15,17-18,21H,6,8-14H2,1-5H3/t15?,17-,18-,19+,20+/m1/s1.
What are the key properties of 5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol?
5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol has a molecular weight of 292.51 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol is sourced from PubChem (CID 14137617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).