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

C21H35IO4 — CID 146531553

IUPAC(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
SMILESC=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCC2OCC(C)(C)CO2)CC1=C
InChIInChI=1S/C21H35IO4/c1-14(16(3)22)10-17(23)6-8-19-15(2)11-18(26-19)7-9-20-24-12-21(4,5)13-25-20/h14,17-20,23H,2-3,6-13H2,1,4-5H3/t14-,17-,18+,19+/m1/s1
InChIKeyWLSNTIIESXBUTG-OAOYMFHYSA-N
MW478.41 g/mol
LogP5.00
Rot. Bonds9

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

(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (PubChem CID 146531553) has the molecular formula C21H35IO4 and a molecular weight of 478.41 g/mol. Its IUPAC name is (3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
PubChem CID146531553
Molecular FormulaC21H35IO4
Molecular Weight478.41 g/mol
Exact Mass478.16
IUPAC Name(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
SMILESC=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCC2OCC(C)(C)CO2)CC1=C
InChIInChI=1S/C21H35IO4/c1-14(16(3)22)10-17(23)6-8-19-15(2)11-18(26-19)7-9-20-24-12-21(4,5)13-25-20/h14,17-20,23H,2-3,6-13H2,1,4-5H3/t14-,17-,18+,19+/m1/s1
InChIKeyWLSNTIIESXBUTG-OAOYMFHYSA-N
XLogP5.00
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 55.00
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The IUPAC name of (3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (CID 146531553) is (3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-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,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The canonical SMILES for (3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol is C=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCC2OCC(C)(C)CO2)CC1=C.
What is the InChIKey of (3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The InChIKey is WLSNTIIESXBUTG-OAOYMFHYSA-N. The full InChI is InChI=1S/C21H35IO4/c1-14(16(3)22)10-17(23)6-8-19-15(2)11-18(26-19)7-9-20-24-12-21(4,5)13-25-20/h14,17-20,23H,2-3,6-13H2,1,4-5H3/t14-,17-,18+,19+/m1/s1.
What are the key properties of (3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
(3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol has a molecular weight of 478.41 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol is sourced from PubChem (CID 146531553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).