(3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C12H20O5 — CID 134879126

IUPAC(3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESC=CC[C@@H](CO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C12H20O5/c1-4-5-7(6-13)9-8(14)10-11(15-9)17-12(2,3)16-10/h4,7-11,13-14H,1,5-6H2,2-3H3/t7-,8+,9+,10+,11+/m0/s1
InChIKeyCSZXGAOKJLXOPO-VPJKUYQRSA-N
MW244.29 g/mol
LogP0.41
Rot. Bonds4

About (3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 134879126) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID134879126
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESC=CC[C@@H](CO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C12H20O5/c1-4-5-7(6-13)9-8(14)10-11(15-9)17-12(2,3)16-10/h4,7-11,13-14H,1,5-6H2,2-3H3/t7-,8+,9+,10+,11+/m0/s1
InChIKeyCSZXGAOKJLXOPO-VPJKUYQRSA-N
XLogP0.41
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 134879126) is (3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is C=CC[C@@H](CO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O.
What is the InChIKey of (3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is CSZXGAOKJLXOPO-VPJKUYQRSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-5-7(6-13)9-8(14)10-11(15-9)17-12(2,3)16-10/h4,7-11,13-14H,1,5-6H2,2-3H3/t7-,8+,9+,10+,11+/m0/s1.
What are the key properties of (3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 244.29 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-5-[(2S)-1-hydroxypent-4-en-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 134879126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).