(1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol

C14H26O3 — CID 101241336

IUPAC(1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol
SMILESCOC[C@H]1[C@@H](O)[C@H](CC(C)C)C=C[C@H]1COC
InChIInChI=1S/C14H26O3/c1-10(2)7-11-5-6-12(8-16-3)13(9-17-4)14(11)15/h5-6,10-15H,7-9H2,1-4H3/t11-,12-,13+,14-/m0/s1
InChIKeyKTDDIULOBSYALU-FQUUOJAGSA-N
MW242.36 g/mol
LogP2.10
Rot. Bonds6

About (1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol

(1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol (PubChem CID 101241336) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol
PubChem CID101241336
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol
SMILESCOC[C@H]1[C@@H](O)[C@H](CC(C)C)C=C[C@H]1COC
InChIInChI=1S/C14H26O3/c1-10(2)7-11-5-6-12(8-16-3)13(9-17-4)14(11)15/h5-6,10-15H,7-9H2,1-4H3/t11-,12-,13+,14-/m0/s1
InChIKeyKTDDIULOBSYALU-FQUUOJAGSA-N
XLogP2.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol with MolForge

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Related Compounds

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CID 102066424
Lepidiumsesterterpenol
CID 10643653
2,10-Bisaboladiene-1,4-diol
CID 131752167
2-Cyclohexene-1-methanol, 4-(1-methylethyl)-
CID 564463
2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol
CID 11994130
6-Hydroxy-4-(1-hydroxy-1-methylethyl)-1-cyclohexene-1-ethanol
CID 3035517
1-Cyclohexene-1-ethanol, 4-(1-methylethyl)-, monohydroxy deriv.
CID 133065488
(1S,4R)-5-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-2-methylcyclohex-2-ene-1,4-diol
CID 168288347
5-(6-Methylhept-5-en-2-yl)cyclohex-2-ene-1,4-diol
CID 14633009
2-Methyl-6-(4-methylcyclohexa-2,5-dien-1-yl)heptan-3-ol
CID 101614240
Trichobisabolin A
CID 146683365
Trichobisabolin C
CID 146683367

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol?
The IUPAC name of (1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol (CID 101241336) is (1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol.
What is the SMILES notation for (1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol?
The canonical SMILES for (1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol is COC[C@H]1[C@@H](O)[C@H](CC(C)C)C=C[C@H]1COC.
What is the InChIKey of (1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol?
The InChIKey is KTDDIULOBSYALU-FQUUOJAGSA-N. The full InChI is InChI=1S/C14H26O3/c1-10(2)7-11-5-6-12(8-16-3)13(9-17-4)14(11)15/h5-6,10-15H,7-9H2,1-4H3/t11-,12-,13+,14-/m0/s1.
What are the key properties of (1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol?
(1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol has a molecular weight of 242.36 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S)-5,6-bis(methoxymethyl)-2-(2-methylpropyl)cyclohex-3-en-1-ol is sourced from PubChem (CID 101241336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).