(3R)-5-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol

C20H36O — CID 91747389

IUPAC(3R)-5-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol
SMILESCC1=CCC2C(C)(C)CCC[C@]2(C)C1CC[C@@H](C)CCO
InChIInChI=1S/C20H36O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,15,17-18,21H,6-7,9-14H2,1-5H3/t15-,17?,18?,20-/m1/s1
InChIKeyKOHDKFKIPUPNMU-CNXCKVANSA-N
MW292.51 g/mol
LogP5.58
Rot. Bonds5

About (3R)-5-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol

(3R)-5-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol (PubChem CID 91747389) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is (3R)-5-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol.

Molecular Properties

Compound Name(3R)-5-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol
PubChem CID91747389
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name(3R)-5-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol
SMILESCC1=CCC2C(C)(C)CCC[C@]2(C)C1CC[C@@H](C)CCO
InChIInChI=1S/C20H36O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,15,17-18,21H,6-7,9-14H2,1-5H3/t15-,17?,18?,20-/m1/s1
InChIKeyKOHDKFKIPUPNMU-CNXCKVANSA-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 (3R)-5-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol?
The IUPAC name of (3R)-5-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol (CID 91747389) is (3R)-5-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol.
What is the SMILES notation for (3R)-5-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol?
The canonical SMILES for (3R)-5-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol is CC1=CCC2C(C)(C)CCC[C@]2(C)C1CC[C@@H](C)CCO.
What is the InChIKey of (3R)-5-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol?
The InChIKey is KOHDKFKIPUPNMU-CNXCKVANSA-N. The full InChI is InChI=1S/C20H36O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,15,17-18,21H,6-7,9-14H2,1-5H3/t15-,17?,18?,20-/m1/s1.
What are the key properties of (3R)-5-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol?
(3R)-5-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-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 (3R)-5-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol is sourced from PubChem (CID 91747389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).