(4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane

C22H40O — CID 155097816

IUPAC(4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane
SMILESCC1CCCC[C@@H]1CC1C[C@H](CC2CCC[C@@H](C)C2)C(C)CO1
InChIInChI=1S/C22H40O/c1-16-7-6-9-19(11-16)12-21-14-22(23-15-18(21)3)13-20-10-5-4-8-17(20)2/h16-22H,4-15H2,1-3H3/t16-,17?,18?,19?,20-,21+,22?/m1/s1
InChIKeyYWDCBRKTFBJMHH-URPUJKDZSA-N
MW320.56 g/mol
LogP6.46
Rot. Bonds4

About (4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane

(4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane (PubChem CID 155097816) has the molecular formula C22H40O and a molecular weight of 320.56 g/mol. Its IUPAC name is (4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane.

Molecular Properties

Compound Name(4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane
PubChem CID155097816
Molecular FormulaC22H40O
Molecular Weight320.56 g/mol
Exact Mass320.31
IUPAC Name(4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane
SMILESCC1CCCC[C@@H]1CC1C[C@H](CC2CCC[C@@H](C)C2)C(C)CO1
InChIInChI=1S/C22H40O/c1-16-7-6-9-19(11-16)12-21-14-22(23-15-18(21)3)13-20-10-5-4-8-17(20)2/h16-22H,4-15H2,1-3H3/t16-,17?,18?,19?,20-,21+,22?/m1/s1
InChIKeyYWDCBRKTFBJMHH-URPUJKDZSA-N
XLogP6.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane with MolForge

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Related Compounds

trans-(1S,2S)-1-(cyclopentylmethyl)-2-methylcyclopentane
CID 146946174
1-(cycloundecylmethyl)-2-methylcyclotridecane
CID 123643293
1-methyl-3-[(3-methylcyclohexyl)methyl]cyclohexane
CID 19860313
ethane;1-methyl-3-[(3-methylcyclohexyl)methyl]cyclohexane
CID 171814310
4-iodo-2-[(2-iodocyclopentyl)methyl]-5-methyloxane
CID 155441799
1-methyl-2-[(2-methylcyclopentyl)methyl]cyclopentane
CID 148598305
2-methyl-4-[(3-methylcyclohexyl)methyl]cyclohexan-1-amine
CID 90208733
1-methyl-2-[(3-methylcyclobutyl)methyl]cyclobutane
CID 123345724
1-(cyclopent-3-en-1-ylmethyl)-2-methylcyclooctane
CID 163738529
2,3-diethylbicyclo[2.2.1]heptane;2,5-diethylbicyclo[2.2.1]heptane;2,6-diethylbicyclo[2.2.1]heptane;2,3-dimethylbicyclo[2.2.1]heptane;2,5-dimethylbicyclo[2.2.1]heptane;2,6-dimethylbicyclo[2.2.1]heptane;1-methyl-2-[(2-methylcyclohexyl)methyl]cyclohexane;1-methyl-2-[(3-methylcyclohexyl)methyl]cyclohexane;1-methyl-3-[(3-methylcyclohexyl)methyl]cyclohexane
CID 161435215
trans-(1S,3S)-1-ethyl-3-methylcyclohexane
CID 23620235
2-(2-methylcyclopentyl)ethylcyclohexane
CID 134865391

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane?
The IUPAC name of (4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane (CID 155097816) is (4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane.
What is the SMILES notation for (4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane?
The canonical SMILES for (4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane is CC1CCCC[C@@H]1CC1C[C@H](CC2CCC[C@@H](C)C2)C(C)CO1.
What is the InChIKey of (4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane?
The InChIKey is YWDCBRKTFBJMHH-URPUJKDZSA-N. The full InChI is InChI=1S/C22H40O/c1-16-7-6-9-19(11-16)12-21-14-22(23-15-18(21)3)13-20-10-5-4-8-17(20)2/h16-22H,4-15H2,1-3H3/t16-,17?,18?,19?,20-,21+,22?/m1/s1.
What are the key properties of (4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane?
(4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane has a molecular weight of 320.56 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-2-[[(1R)-2-methylcyclohexyl]methyl]-4-[[(3R)-3-methylcyclohexyl]methyl]oxane is sourced from PubChem (CID 155097816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).