(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol

C20H33IO4 — CID 146529722

IUPAC(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol
SMILESC=C(I)CC[C@H](O)CC[C@@H]1O[C@@H](CCC2OCC(C)(C)CO2)CC1=C
InChIInChI=1S/C20H33IO4/c1-14-11-17(8-10-19-23-12-20(3,4)13-24-19)25-18(14)9-7-16(22)6-5-15(2)21/h16-19,22H,1-2,5-13H2,3-4H3/t16-,17-,18-/m0/s1
InChIKeyPQJNXPKMKVAVGO-BZSNNMDCSA-N
MW464.38 g/mol
LogP4.75
Rot. Bonds9

About (3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol

(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol (PubChem CID 146529722) has the molecular formula C20H33IO4 and a molecular weight of 464.38 g/mol. Its IUPAC name is (3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol.

Molecular Properties

Compound Name(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol
PubChem CID146529722
Molecular FormulaC20H33IO4
Molecular Weight464.38 g/mol
Exact Mass464.14
IUPAC Name(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol
SMILESC=C(I)CC[C@H](O)CC[C@@H]1O[C@@H](CCC2OCC(C)(C)CO2)CC1=C
InChIInChI=1S/C20H33IO4/c1-14-11-17(8-10-19-23-12-20(3,4)13-24-19)25-18(14)9-7-16(22)6-5-15(2)21/h16-19,22H,1-2,5-13H2,3-4H3/t16-,17-,18-/m0/s1
InChIKeyPQJNXPKMKVAVGO-BZSNNMDCSA-N
XLogP4.75
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol?
The IUPAC name of (3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol (CID 146529722) is (3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol.
What is the SMILES notation for (3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol?
The canonical SMILES for (3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol is C=C(I)CC[C@H](O)CC[C@@H]1O[C@@H](CCC2OCC(C)(C)CO2)CC1=C.
What is the InChIKey of (3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol?
The InChIKey is PQJNXPKMKVAVGO-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H33IO4/c1-14-11-17(8-10-19-23-12-20(3,4)13-24-19)25-18(14)9-7-16(22)6-5-15(2)21/h16-19,22H,1-2,5-13H2,3-4H3/t16-,17-,18-/m0/s1.
What are the key properties of (3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol?
(3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol has a molecular weight of 464.38 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodohept-6-en-3-ol is sourced from PubChem (CID 146529722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).