(3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one

C9H12O5 — CID 11138100

IUPAC(3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one
SMILESC=CC[C@H]1O[C@H](CO)[C@H]2OC(=O)O[C@H]21
InChIInChI=1S/C9H12O5/c1-2-3-5-7-8(6(4-10)12-5)14-9(11)13-7/h2,5-8,10H,1,3-4H2/t5-,6-,7+,8-/m1/s1
InChIKeyCHBFIUUXOWAZIN-OOJXKGFFSA-N
MW200.19 g/mol
LogP0.23
Rot. Bonds3

About (3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one

(3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one (PubChem CID 11138100) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one.

Molecular Properties

Compound Name(3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one
PubChem CID11138100
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one
SMILESC=CC[C@H]1O[C@H](CO)[C@H]2OC(=O)O[C@H]21
InChIInChI=1S/C9H12O5/c1-2-3-5-7-8(6(4-10)12-5)14-9(11)13-7/h2,5-8,10H,1,3-4H2/t5-,6-,7+,8-/m1/s1
InChIKeyCHBFIUUXOWAZIN-OOJXKGFFSA-N
XLogP0.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one with MolForge

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Related Compounds

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CID 11095962
(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-en-1-ol
CID 102254605
[(3aR,4S,6R,6aS)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 134852418
(E,1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-1-ol
CID 162397794
(1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one
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(3aR,5R,6S,6aR)-5-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 14804895
(1S)-1-[(4S,5R)-5-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 101103192
(1S,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
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(1S,2S)-1-[(5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
CID 59047972
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
CID 59901827
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate;prop-1-ene
CID 67574956

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one?
The IUPAC name of (3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one (CID 11138100) is (3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one.
What is the SMILES notation for (3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one?
The canonical SMILES for (3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one is C=CC[C@H]1O[C@H](CO)[C@H]2OC(=O)O[C@H]21.
What is the InChIKey of (3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one?
The InChIKey is CHBFIUUXOWAZIN-OOJXKGFFSA-N. The full InChI is InChI=1S/C9H12O5/c1-2-3-5-7-8(6(4-10)12-5)14-9(11)13-7/h2,5-8,10H,1,3-4H2/t5-,6-,7+,8-/m1/s1.
What are the key properties of (3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one?
(3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one has a molecular weight of 200.19 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one is sourced from PubChem (CID 11138100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).