(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol

C20H36O10 — CID 160522784

IUPAC(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
SMILESC=C[C@H](O)C(OC)C1OC(C)(C)OC1CO.COC1C(O)OCC2OC(C)(C)OC21
InChIInChI=1S/C11H20O5.C9H16O5/c1-5-7(13)9(14-4)10-8(6-12)15-11(2,3)16-10;1-9(2)13-5-4-12-8(10)7(11-3)6(5)14-9/h5,7-10,12-13H,1,6H2,2-4H3;5-8,10H,4H2,1-3H3/t7-,8?,9?,10?;/m0./s1
InChIKeyQUMPPRKWEKELCK-FOFHXTKXSA-N
MW436.50 g/mol
LogP-0.07
Rot. Bonds6

About (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol

(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol (PubChem CID 160522784) has the molecular formula C20H36O10 and a molecular weight of 436.50 g/mol. Its IUPAC name is (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol.

Molecular Properties

Compound Name(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
PubChem CID160522784
Molecular FormulaC20H36O10
Molecular Weight436.50 g/mol
Exact Mass436.23
IUPAC Name(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
SMILESC=C[C@H](O)C(OC)C1OC(C)(C)OC1CO.COC1C(O)OCC2OC(C)(C)OC21
InChIInChI=1S/C11H20O5.C9H16O5/c1-5-7(13)9(14-4)10-8(6-12)15-11(2,3)16-10;1-9(2)13-5-4-12-8(10)7(11-3)6(5)14-9/h5,7-10,12-13H,1,6H2,2-4H3;5-8,10H,4H2,1-3H3/t7-,8?,9?,10?;/m0./s1
InChIKeyQUMPPRKWEKELCK-FOFHXTKXSA-N
XLogP-0.07
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol 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

(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol
CID 59901824
(3aS,7R)-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 59047968
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
CID 59901827
(1S,2R)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
CID 101003174
(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11286917
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 7577064
[(6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol;ethane;ethanol;methane
CID 143329175
(1R)-1-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 166449238
4-[(R)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]hepta-1,6-dien-4-ol
CID 153365026
1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol
CID 131844442
(3aS,7R,7aR)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 102038161
(1R)-1-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethanol
CID 12039524

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol?
The IUPAC name of (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol (CID 160522784) is (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol.
What is the SMILES notation for (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol?
The canonical SMILES for (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol is C=C[C@H](O)C(OC)C1OC(C)(C)OC1CO.COC1C(O)OCC2OC(C)(C)OC21.
What is the InChIKey of (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol?
The InChIKey is QUMPPRKWEKELCK-FOFHXTKXSA-N. The full InChI is InChI=1S/C11H20O5.C9H16O5/c1-5-7(13)9(14-4)10-8(6-12)15-11(2,3)16-10;1-9(2)13-5-4-12-8(10)7(11-3)6(5)14-9/h5,7-10,12-13H,1,6H2,2-4H3;5-8,10H,4H2,1-3H3/t7-,8?,9?,10?;/m0./s1.
What are the key properties of (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol?
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol has a molecular weight of 436.50 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol;7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol is sourced from PubChem (CID 160522784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).