(3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde

C10H16O4 — CID 134895150

IUPAC(3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde
SMILESCO[C@@H]1C[C@H](C=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C10H16O4/c1-10(2)13-8-6(5-11)4-7(12-3)9(8)14-10/h5-9H,4H2,1-3H3/t6-,7-,8-,9+/m1/s1
InChIKeyLSNNKSWPKADFOA-BGZDPUMWSA-N
MW200.23 g/mol
LogP0.74
Rot. Bonds2

About (3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde

(3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde (PubChem CID 134895150) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde.

Molecular Properties

Compound Name(3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde
PubChem CID134895150
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde
SMILESCO[C@@H]1C[C@H](C=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C10H16O4/c1-10(2)13-8-6(5-11)4-7(12-3)9(8)14-10/h5-9H,4H2,1-3H3/t6-,7-,8-,9+/m1/s1
InChIKeyLSNNKSWPKADFOA-BGZDPUMWSA-N
XLogP0.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde with MolForge

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Related Compounds

methyl 2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
CID 12717271
methyl (3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
CID 12717272
(3aR,6aS)-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxole-5-carbaldehyde
CID 14759092
6-Methoxy-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 18341665
2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid
CID 23202100
ethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate
CID 25194157
ethyl (3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
CID 52916185
(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid
CID 53915337
diethyl 4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,6-dicarboxylate
CID 67193395
(3aS,6S)-6-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 71142535
(3aR,4S,5S,6aS)-2,2,4-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carbaldehyde
CID 117943980
methyl (3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate
CID 122532204

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde?
The IUPAC name of (3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde (CID 134895150) is (3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde.
What is the SMILES notation for (3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde?
The canonical SMILES for (3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde is CO[C@@H]1C[C@H](C=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde?
The InChIKey is LSNNKSWPKADFOA-BGZDPUMWSA-N. The full InChI is InChI=1S/C10H16O4/c1-10(2)13-8-6(5-11)4-7(12-3)9(8)14-10/h5-9H,4H2,1-3H3/t6-,7-,8-,9+/m1/s1.
What are the key properties of (3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde?
(3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde has a molecular weight of 200.23 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde is sourced from PubChem (CID 134895150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).