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

C19H31IO4 — CID 146531549

IUPAC(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
SMILESC=C1C[C@H](CCC2OCCCO2)O[C@H]1CC[C@@H](O)C[C@H](C)C(=C)I
InChIInChI=1S/C19H31IO4/c1-13(15(3)20)11-16(21)5-7-18-14(2)12-17(24-18)6-8-19-22-9-4-10-23-19/h13,16-19,21H,2-12H2,1H3/t13-,16+,17-,18-/m0/s1
InChIKeyFOTUEZDNOAOOOO-NBMRYCAZSA-N
MW450.36 g/mol
LogP4.36
Rot. Bonds9

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

(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (PubChem CID 146531549) has the molecular formula C19H31IO4 and a molecular weight of 450.36 g/mol. Its IUPAC name is (3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
PubChem CID146531549
Molecular FormulaC19H31IO4
Molecular Weight450.36 g/mol
Exact Mass450.13
IUPAC Name(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
SMILESC=C1C[C@H](CCC2OCCCO2)O[C@H]1CC[C@@H](O)C[C@H](C)C(=C)I
InChIInChI=1S/C19H31IO4/c1-13(15(3)20)11-16(21)5-7-18-14(2)12-17(24-18)6-8-19-22-9-4-10-23-19/h13,16-19,21H,2-12H2,1H3/t13-,16+,17-,18-/m0/s1
InChIKeyFOTUEZDNOAOOOO-NBMRYCAZSA-N
XLogP4.36
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 54.36
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,5S)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The IUPAC name of (3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (CID 146531549) is (3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol.
What is the SMILES notation for (3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The canonical SMILES for (3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol is C=C1C[C@H](CCC2OCCCO2)O[C@H]1CC[C@@H](O)C[C@H](C)C(=C)I.
What is the InChIKey of (3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The InChIKey is FOTUEZDNOAOOOO-NBMRYCAZSA-N. The full InChI is InChI=1S/C19H31IO4/c1-13(15(3)20)11-16(21)5-7-18-14(2)12-17(24-18)6-8-19-22-9-4-10-23-19/h13,16-19,21H,2-12H2,1H3/t13-,16+,17-,18-/m0/s1.
What are the key properties of (3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
(3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol has a molecular weight of 450.36 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol is sourced from PubChem (CID 146531549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).