(3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde

C8H12O4 — CID 131057144

IUPAC(3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
SMILESCC1(C)O[C@H]2[C@H](CO[C@@H]2C=O)O1
InChIInChI=1S/C8H12O4/c1-8(2)11-6-4-10-5(3-9)7(6)12-8/h3,5-7H,4H2,1-2H3/t5-,6+,7-/m1/s1
InChIKeyBWAPZWCOQSJAFA-DSYKOEDSSA-N
MW172.18 g/mol
LogP0.10
Rot. Bonds1

About (3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde

(3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde (PubChem CID 131057144) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
PubChem CID131057144
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
SMILESCC1(C)O[C@H]2[C@H](CO[C@@H]2C=O)O1
InChIInChI=1S/C8H12O4/c1-8(2)11-6-4-10-5(3-9)7(6)12-8/h3,5-7H,4H2,1-2H3/t5-,6+,7-/m1/s1
InChIKeyBWAPZWCOQSJAFA-DSYKOEDSSA-N
XLogP0.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 125494498
1,2-O-(Isopropylidene)-3-O-methyl-alpha-D-xylo-pentodialdo-1,4-furanose
CID 10932515
2,3:4,5-Bis-O-(1-methylethylidene)-D-xylose
CID 10242941
Uemzyxsqhwvrna-wctzxxklsa-
CID 10899676
(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 21789934
(4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11311453
(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11253215
(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 11264134
(3aS,4S,6S,6aS)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 15519522
(3aR,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 21588833
(3aR,5S,6aR)-2,2-Dimethyltetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 10910018
2,3:4,5-Di-o-isopropylidene-d-arabinose
CID 10966305

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde?
The IUPAC name of (3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde (CID 131057144) is (3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde.
What is the SMILES notation for (3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde?
The canonical SMILES for (3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde is CC1(C)O[C@H]2[C@H](CO[C@@H]2C=O)O1.
What is the InChIKey of (3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde?
The InChIKey is BWAPZWCOQSJAFA-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(2)11-6-4-10-5(3-9)7(6)12-8/h3,5-7H,4H2,1-2H3/t5-,6+,7-/m1/s1.
What are the key properties of (3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde?
(3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde has a molecular weight of 172.18 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde is sourced from PubChem (CID 131057144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).