[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate

C20H33IO6S — CID 146530706

IUPAC[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate
SMILESC=C(I)C(C)C[C@@H](CC[C@@H]1O[C@@H](CCC2OCCCO2)CC1=C)OS(C)(=O)=O
InChIInChI=1S/C20H33IO6S/c1-14(16(3)21)12-18(27-28(4,22)23)6-8-19-15(2)13-17(26-19)7-9-20-24-10-5-11-25-20/h14,17-20H,2-3,5-13H2,1,4H3/t14?,17-,18+,19-/m0/s1
InChIKeyHDKJYLJZQJZDDU-JVPQYHMTSA-N
MW528.45 g/mol
LogP4.34
Rot. Bonds11

About [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate

[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate (PubChem CID 146530706) has the molecular formula C20H33IO6S and a molecular weight of 528.45 g/mol. Its IUPAC name is [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate
PubChem CID146530706
Molecular FormulaC20H33IO6S
Molecular Weight528.45 g/mol
Exact Mass528.10
IUPAC Name[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate
SMILESC=C(I)C(C)C[C@@H](CC[C@@H]1O[C@@H](CCC2OCCCO2)CC1=C)OS(C)(=O)=O
InChIInChI=1S/C20H33IO6S/c1-14(16(3)21)12-18(27-28(4,22)23)6-8-19-15(2)13-17(26-19)7-9-20-24-10-5-11-25-20/h14,17-20H,2-3,5-13H2,1,4H3/t14?,17-,18+,19-/m0/s1
InChIKeyHDKJYLJZQJZDDU-JVPQYHMTSA-N
XLogP4.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate?
The IUPAC name of [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate (CID 146530706) is [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate.
What is the SMILES notation for [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate?
The canonical SMILES for [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate is C=C(I)C(C)C[C@@H](CC[C@@H]1O[C@@H](CCC2OCCCO2)CC1=C)OS(C)(=O)=O.
What is the InChIKey of [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate?
The InChIKey is HDKJYLJZQJZDDU-JVPQYHMTSA-N. The full InChI is InChI=1S/C20H33IO6S/c1-14(16(3)21)12-18(27-28(4,22)23)6-8-19-15(2)13-17(26-19)7-9-20-24-10-5-11-25-20/h14,17-20H,2-3,5-13H2,1,4H3/t14?,17-,18+,19-/m0/s1.
What are the key properties of [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate?
[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate has a molecular weight of 528.45 g/mol, XLogP of 4.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-yl] methanesulfonate is sourced from PubChem (CID 146530706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).