(4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene

C21H38O4 — CID 59987666

IUPAC(4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene
SMILESC=C[C@H](OCOC)[C@@H](C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C(OC)OC
InChIInChI=1S/C21H38O4/c1-9-19(25-13-22-6)16(5)12-18-15(4)10-11-17(14(2)3)20(18)21(23-7)24-8/h9-10,14,16-21H,1,11-13H2,2-8H3/t16-,17+,18-,19-,20+/m0/s1
InChIKeyUENIVNKBOGNQIC-LJDSDSDDSA-N
MW354.53 g/mol
LogP4.66
Rot. Bonds11

About (4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene

(4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene (PubChem CID 59987666) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene.

Molecular Properties

Compound Name(4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene
PubChem CID59987666
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene
SMILESC=C[C@H](OCOC)[C@@H](C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C(OC)OC
InChIInChI=1S/C21H38O4/c1-9-19(25-13-22-6)16(5)12-18-15(4)10-11-17(14(2)3)20(18)21(23-7)24-8/h9-10,14,16-21H,1,11-13H2,2-8H3/t16-,17+,18-,19-,20+/m0/s1
InChIKeyUENIVNKBOGNQIC-LJDSDSDDSA-N
XLogP4.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane
CID 46855104
3,7-Dimethylocta-1,6-dien-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
CID 19433704
4-Methyl-2-[3-(4-methylcyclohex-3-en-1-yl)but-1-en-2-yl]-1,3-dioxane
CID 22924793
(4S,6S)-4-(1-methoxyprop-2-enoxy)-6,10-dimethylundeca-1,9-diene
CID 59026961
5-Pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene
CID 59639999
(4R,5R,6R)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-5-(2-methylpent-4-enyl)-4-propan-2-ylcyclohexene
CID 59987645
(4S,5S)-4-ethenyl-2,2-dimethyl-5-[[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]methyl]-1,3-dioxolane
CID 59987664
[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methanol
CID 59987670
[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methyl methanesulfonate
CID 59987675
(4R,5R,6R)-5-(dimethoxymethyl)-1-methyl-6-(2-methylpent-4-enyl)-4-propan-2-ylcyclohexene
CID 59987682
(2S,3S)-3-(methoxymethoxy)-1-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-ol
CID 59987688
2-[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]acetonitrile
CID 59987697

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene?
The IUPAC name of (4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene (CID 59987666) is (4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene.
What is the SMILES notation for (4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene?
The canonical SMILES for (4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene is C=C[C@H](OCOC)[C@@H](C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C(OC)OC.
What is the InChIKey of (4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene?
The InChIKey is UENIVNKBOGNQIC-LJDSDSDDSA-N. The full InChI is InChI=1S/C21H38O4/c1-9-19(25-13-22-6)16(5)12-18-15(4)10-11-17(14(2)3)20(18)21(23-7)24-8/h9-10,14,16-21H,1,11-13H2,2-8H3/t16-,17+,18-,19-,20+/m0/s1.
What are the key properties of (4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene?
(4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene has a molecular weight of 354.53 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene is sourced from PubChem (CID 59987666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).