[(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol

C13H24O5 — CID 11230719

IUPAC[(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol
SMILESC=CCC[C@H]1O[C@](C)(OC)[C@@](C)(OC)O[C@@H]1CO
InChIInChI=1S/C13H24O5/c1-6-7-8-10-11(9-14)18-13(3,16-5)12(2,15-4)17-10/h6,10-11,14H,1,7-9H2,2-5H3/t10-,11-,12+,13+/m1/s1
InChIKeyLDAHXHXYRPTMSM-NDBYEHHHSA-N
MW260.33 g/mol
LogP1.45
Rot. Bonds6

About [(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol

[(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol (PubChem CID 11230719) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is [(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol
PubChem CID11230719
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name[(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol
SMILESC=CCC[C@H]1O[C@](C)(OC)[C@@](C)(OC)O[C@@H]1CO
InChIInChI=1S/C13H24O5/c1-6-7-8-10-11(9-14)18-13(3,16-5)12(2,15-4)17-10/h6,10-11,14H,1,7-9H2,2-5H3/t10-,11-,12+,13+/m1/s1
InChIKeyLDAHXHXYRPTMSM-NDBYEHHHSA-N
XLogP1.45
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3R,5R,6S)-2-but-3-enoxy-6-methyloxane-3,5-diol
CID 44143720
1-Ethoxybutyl-3-enyl-glucopyranoside
CID 195886
(4R,5R,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol
CID 71573609
(4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol
CID 129321816
Allyl fucoside
CID 22820540
n-Pentenyl glucopyranoside
CID 54196564
(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
CID 10242290
(S)-1-((R)-1,4-dioxaspiro[4.5]decan-2-yl)but-3-en-1-ol
CID 10398274
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-pent-4-enoxyoxane-3,4,5-triol
CID 10824430
(2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
CID 10888665
(2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
CID 11019582
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-pent-4-enoxyoxane-3,4,5-triol
CID 11064759

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol?
The IUPAC name of [(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol (CID 11230719) is [(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol?
The canonical SMILES for [(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol is C=CCC[C@H]1O[C@](C)(OC)[C@@](C)(OC)O[C@@H]1CO.
What is the InChIKey of [(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol?
The InChIKey is LDAHXHXYRPTMSM-NDBYEHHHSA-N. The full InChI is InChI=1S/C13H24O5/c1-6-7-8-10-11(9-14)18-13(3,16-5)12(2,15-4)17-10/h6,10-11,14H,1,7-9H2,2-5H3/t10-,11-,12+,13+/m1/s1.
What are the key properties of [(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol?
[(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol has a molecular weight of 260.33 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S,6S)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol is sourced from PubChem (CID 11230719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).