[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol

C20H32O — CID 100916653

IUPAC[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol
SMILESC=CC(=C)CC[C@@]1(C)[C@H](CO)CC[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C20H32O/c1-6-15(2)10-12-20(5)17(14-21)11-13-19(4)16(3)8-7-9-18(19)20/h6,8,17-18,21H,1-2,7,9-14H2,3-5H3/t17-,18-,19-,20-/m0/s1
InChIKeyBFOZUIDQBHTIQO-MUGJNUQGSA-N
MW288.48 g/mol
LogP5.28
Rot. Bonds5

About [(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol

[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol (PubChem CID 100916653) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is [(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol
PubChem CID100916653
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol
SMILESC=CC(=C)CC[C@@]1(C)[C@H](CO)CC[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C20H32O/c1-6-15(2)10-12-20(5)17(14-21)11-13-19(4)16(3)8-7-9-18(19)20/h6,8,17-18,21H,1-2,7,9-14H2,3-5H3/t17-,18-,19-,20-/m0/s1
InChIKeyBFOZUIDQBHTIQO-MUGJNUQGSA-N
XLogP5.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol?
The IUPAC name of [(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol (CID 100916653) is [(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol.
What is the SMILES notation for [(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol?
The canonical SMILES for [(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol is C=CC(=C)CC[C@@]1(C)[C@H](CO)CC[C@@]2(C)C(C)=CCC[C@H]12.
What is the InChIKey of [(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol?
The InChIKey is BFOZUIDQBHTIQO-MUGJNUQGSA-N. The full InChI is InChI=1S/C20H32O/c1-6-15(2)10-12-20(5)17(14-21)11-13-19(4)16(3)8-7-9-18(19)20/h6,8,17-18,21H,1-2,7,9-14H2,3-5H3/t17-,18-,19-,20-/m0/s1.
What are the key properties of [(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol?
[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol has a molecular weight of 288.48 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol is sourced from PubChem (CID 100916653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).