(1R,2R,4S)-4-(1-adamantyl)-2-methylcyclohexan-1-ol

C17H28O — CID 125470602

IUPAC(1R,2R,4S)-4-(1-adamantyl)-2-methylcyclohexan-1-ol
SMILESC[C@@H]1C[C@@H](C23CC4CC(CC(C4)C2)C3)CC[C@H]1O
InChIInChI=1S/C17H28O/c1-11-4-15(2-3-16(11)18)17-8-12-5-13(9-17)7-14(6-12)10-17/h11-16,18H,2-10H2,1H3/t11-,12?,13?,14?,15+,16-,17?/m1/s1
InChIKeyFKXPADDIDMJHJK-QSWJXUFGSA-N
MW248.41 g/mol
LogP4.00
Rot. Bonds1

About (1R,2R,4S)-4-(1-adamantyl)-2-methylcyclohexan-1-ol

(1R,2R,4S)-4-(1-adamantyl)-2-methylcyclohexan-1-ol (PubChem CID 125470602) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (1R,2R,4S)-4-(1-adamantyl)-2-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-4-(1-adamantyl)-2-methylcyclohexan-1-ol
PubChem CID125470602
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(1R,2R,4S)-4-(1-adamantyl)-2-methylcyclohexan-1-ol
SMILESC[C@@H]1C[C@@H](C23CC4CC(CC(C4)C2)C3)CC[C@H]1O
InChIInChI=1S/C17H28O/c1-11-4-15(2-3-16(11)18)17-8-12-5-13(9-17)7-14(6-12)10-17/h11-16,18H,2-10H2,1H3/t11-,12?,13?,14?,15+,16-,17?/m1/s1
InChIKeyFKXPADDIDMJHJK-QSWJXUFGSA-N
XLogP4.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-4-(1-adamantyl)-2-methylcyclohexan-1-ol?
The IUPAC name of (1R,2R,4S)-4-(1-adamantyl)-2-methylcyclohexan-1-ol (CID 125470602) is (1R,2R,4S)-4-(1-adamantyl)-2-methylcyclohexan-1-ol.
What is the SMILES notation for (1R,2R,4S)-4-(1-adamantyl)-2-methylcyclohexan-1-ol?
The canonical SMILES for (1R,2R,4S)-4-(1-adamantyl)-2-methylcyclohexan-1-ol is C[C@@H]1C[C@@H](C23CC4CC(CC(C4)C2)C3)CC[C@H]1O.
What is the InChIKey of (1R,2R,4S)-4-(1-adamantyl)-2-methylcyclohexan-1-ol?
The InChIKey is FKXPADDIDMJHJK-QSWJXUFGSA-N. The full InChI is InChI=1S/C17H28O/c1-11-4-15(2-3-16(11)18)17-8-12-5-13(9-17)7-14(6-12)10-17/h11-16,18H,2-10H2,1H3/t11-,12?,13?,14?,15+,16-,17?/m1/s1.
What are the key properties of (1R,2R,4S)-4-(1-adamantyl)-2-methylcyclohexan-1-ol?
(1R,2R,4S)-4-(1-adamantyl)-2-methylcyclohexan-1-ol has a molecular weight of 248.41 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-4-(1-adamantyl)-2-methylcyclohexan-1-ol is sourced from PubChem (CID 125470602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).