2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol

C16H28O5 — CID 145001948

IUPAC2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol
SMILESCOC1=C(OC)C(OC)(OC)C(C)C(CC=C(C)C)C1O
InChIInChI=1S/C16H28O5/c1-10(2)8-9-12-11(3)16(20-6,21-7)15(19-5)14(18-4)13(12)17/h8,11-13,17H,9H2,1-7H3
InChIKeyDWXUTIIRTXLFGB-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.46
Rot. Bonds6

About 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol

2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol (PubChem CID 145001948) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol
PubChem CID145001948
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol
SMILESCOC1=C(OC)C(OC)(OC)C(C)C(CC=C(C)C)C1O
InChIInChI=1S/C16H28O5/c1-10(2)8-9-12-11(3)16(20-6,21-7)15(19-5)14(18-4)13(12)17/h8,11-13,17H,9H2,1-7H3
InChIKeyDWXUTIIRTXLFGB-UHFFFAOYSA-N
XLogP2.46
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3s,4s,6r)-p-menth-1-ene-3,6-diol 6-O-beta-d-glucopyranoside
CID 21630977
6-[(2E,6E,10E)-12-fluoro-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methylcyclohex-2-en-1-ol
CID 137448023
(3r,4s,6r)-p-menth-1-ene-3,6-diol 3-O-beta-d-glucopyranoside
CID 11823767
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4R,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
CID 162854692
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4R,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
CID 11782526
(2S,3R,4S,5S,6R)-2-[[(2S,3E,4R)-3-ethylidene-4-(2-hydroxyethyl)-5-(hydroxymethyl)-4H-pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21576040
2-[(E)-1-[(2-ethenylcyclohexa-1,3-dien-1-yl)-hydroxymethoxy]pent-1-en-3-yl]oxy-1-[(1S)-4-methoxycyclohex-3-en-1-yl]ethanol
CID 70251558
1,2,3,3-Tetramethoxy-4-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexene
CID 118664261
2,3-Dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-ol
CID 118664410
2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
CID 118674435
2-chloro-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
CID 118674437
2,3,4,4-Tetramethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-ol
CID 118674698

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol?
The IUPAC name of 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol (CID 145001948) is 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol.
What is the SMILES notation for 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol?
The canonical SMILES for 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol is COC1=C(OC)C(OC)(OC)C(C)C(CC=C(C)C)C1O.
What is the InChIKey of 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol?
The InChIKey is DWXUTIIRTXLFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-10(2)8-9-12-11(3)16(20-6,21-7)15(19-5)14(18-4)13(12)17/h8,11-13,17H,9H2,1-7H3.
What are the key properties of 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol?
2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol has a molecular weight of 300.40 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol is sourced from PubChem (CID 145001948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).