[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate

C18H29IO6S — CID 146530705

IUPAC[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate
SMILESC=C(I)CC[C@@H](CC[C@@H]1O[C@@H](CCC2OCCO2)CC1=C)OS(C)(=O)=O
InChIInChI=1S/C18H29IO6S/c1-13-12-16(7-9-18-22-10-11-23-18)24-17(13)8-6-15(5-4-14(2)19)25-26(3,20)21/h15-18H,1-2,4-12H2,3H3/t15-,16-,17-/m0/s1
InChIKeyHEXCZIDFJIKFAC-ULQDDVLXSA-N
MW500.40 g/mol
LogP3.71
Rot. Bonds11

About [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate

[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate (PubChem CID 146530705) has the molecular formula C18H29IO6S and a molecular weight of 500.40 g/mol. Its IUPAC name is [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate
PubChem CID146530705
Molecular FormulaC18H29IO6S
Molecular Weight500.40 g/mol
Exact Mass500.07
IUPAC Name[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate
SMILESC=C(I)CC[C@@H](CC[C@@H]1O[C@@H](CCC2OCCO2)CC1=C)OS(C)(=O)=O
InChIInChI=1S/C18H29IO6S/c1-13-12-16(7-9-18-22-10-11-23-18)24-17(13)8-6-15(5-4-14(2)19)25-26(3,20)21/h15-18H,1-2,4-12H2,3H3/t15-,16-,17-/m0/s1
InChIKeyHEXCZIDFJIKFAC-ULQDDVLXSA-N
XLogP3.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 53.71
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-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate?
The IUPAC name of [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate (CID 146530705) is [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate.
What is the SMILES notation for [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate?
The canonical SMILES for [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate is C=C(I)CC[C@@H](CC[C@@H]1O[C@@H](CCC2OCCO2)CC1=C)OS(C)(=O)=O.
What is the InChIKey of [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate?
The InChIKey is HEXCZIDFJIKFAC-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H29IO6S/c1-13-12-16(7-9-18-22-10-11-23-18)24-17(13)8-6-15(5-4-14(2)19)25-26(3,20)21/h15-18H,1-2,4-12H2,3H3/t15-,16-,17-/m0/s1.
What are the key properties of [(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate?
[(3R)-1-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate has a molecular weight of 500.40 g/mol, XLogP of 3.71, 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-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-yl] methanesulfonate is sourced from PubChem (CID 146530705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).