[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methyl methanesulfonate

C20H36O5S — CID 59987675

IUPAC[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methyl methanesulfonate
SMILESC=C[C@H](OCOC)[C@@H](C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1COS(C)(=O)=O
InChIInChI=1S/C20H36O5S/c1-8-20(24-13-23-6)16(5)11-18-15(4)9-10-17(14(2)3)19(18)12-25-26(7,21)22/h8-9,14,16-20H,1,10-13H2,2-7H3/t16-,17+,18-,19+,20-/m0/s1
InChIKeyGWHYVOLVODTPRO-YHDCXSKOSA-N
MW388.57 g/mol
LogP4.02
Rot. Bonds11

About [(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methyl methanesulfonate

[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methyl methanesulfonate (PubChem CID 59987675) has the molecular formula C20H36O5S and a molecular weight of 388.57 g/mol. Its IUPAC name is [(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methyl methanesulfonate
PubChem CID59987675
Molecular FormulaC20H36O5S
Molecular Weight388.57 g/mol
Exact Mass388.23
IUPAC Name[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methyl methanesulfonate
SMILESC=C[C@H](OCOC)[C@@H](C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1COS(C)(=O)=O
InChIInChI=1S/C20H36O5S/c1-8-20(24-13-23-6)16(5)11-18-15(4)9-10-17(14(2)3)19(18)12-25-26(7,21)22/h8-9,14,16-20H,1,10-13H2,2-7H3/t16-,17+,18-,19+,20-/m0/s1
InChIKeyGWHYVOLVODTPRO-YHDCXSKOSA-N
XLogP4.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.57
LogP ≤ 54.02
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methyl methanesulfonate?
The IUPAC name of [(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) is [(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methyl methanesulfonate.
What is the SMILES notation for [(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methyl methanesulfonate?
The canonical SMILES for [(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methyl methanesulfonate is C=C[C@H](OCOC)[C@@H](C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1COS(C)(=O)=O.
What is the InChIKey of [(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methyl methanesulfonate?
The InChIKey is GWHYVOLVODTPRO-YHDCXSKOSA-N. The full InChI is InChI=1S/C20H36O5S/c1-8-20(24-13-23-6)16(5)11-18-15(4)9-10-17(14(2)3)19(18)12-25-26(7,21)22/h8-9,14,16-20H,1,10-13H2,2-7H3/t16-,17+,18-,19+,20-/m0/s1.
What are the key properties of [(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methyl methanesulfonate?
[(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methyl methanesulfonate has a molecular weight of 388.57 g/mol, XLogP of 4.02, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R)-2-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]methyl methanesulfonate is sourced from PubChem (CID 59987675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).