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

C9H14O5 — CID 11984387

IUPAC(3aS,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
SMILESCOC1OC(C=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H14O5/c1-9(2)13-6-5(4-10)12-8(11-3)7(6)14-9/h4-8H,1-3H3/t5?,6-,7-,8?/m0/s1
InChIKeyUEMZYXSQHWVRNA-BWWPFHEWSA-N
MW202.21 g/mol
LogP0.08
Rot. Bonds2

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

(3aS,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde (PubChem CID 11984387) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (3aS,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde.

Molecular Properties

Compound Name(3aS,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
PubChem CID11984387
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(3aS,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
SMILESCOC1OC(C=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H14O5/c1-9(2)13-6-5(4-10)12-8(11-3)7(6)14-9/h4-8H,1-3H3/t5?,6-,7-,8?/m0/s1
InChIKeyUEMZYXSQHWVRNA-BWWPFHEWSA-N
XLogP0.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Uemzyxsqhwvrna-wctzxxklsa-
CID 10899676
(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,6S,6aS)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] formate
CID 101944306
(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
1,2-O-ISOPROPYLIDENE-alpha-D-XYLO-PENTODIALDO-1,4-FURANOSE
CID 11030561
(4S,4'S,5R)-2,2,2',2'-Tetramethyl-[4,4'-bi(1,3-dioxolane)]-5-carbaldehyde
CID 11064240

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
The IUPAC name of (3aS,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde (CID 11984387) is (3aS,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde.
What is the SMILES notation for (3aS,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
The canonical SMILES for (3aS,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde is COC1OC(C=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aS,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
The InChIKey is UEMZYXSQHWVRNA-BWWPFHEWSA-N. The full InChI is InChI=1S/C9H14O5/c1-9(2)13-6-5(4-10)12-8(11-3)7(6)14-9/h4-8H,1-3H3/t5?,6-,7-,8?/m0/s1.
What are the key properties of (3aS,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
(3aS,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde has a molecular weight of 202.21 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde is sourced from PubChem (CID 11984387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).