(4S,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde

C12H18O6 — CID 58120464

IUPAC(4S,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde
SMILESCC(C)O[C@H]1C(=O)O[C@@H]2[C@H]1OC(C)(C)O[C@@H]2C=O
InChIInChI=1S/C12H18O6/c1-6(2)15-10-9-8(16-11(10)14)7(5-13)17-12(3,4)18-9/h5-10H,1-4H3/t7-,8+,9-,10-/m1/s1
InChIKeyVPKNLBDYAKHHKA-UTINFBMNSA-N
MW258.27 g/mol
LogP0.42
Rot. Bonds3

About (4S,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde

(4S,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde (PubChem CID 58120464) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (4S,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde.

Molecular Properties

Compound Name(4S,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde
PubChem CID58120464
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(4S,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde
SMILESCC(C)O[C@H]1C(=O)O[C@@H]2[C@H]1OC(C)(C)O[C@@H]2C=O
InChIInChI=1S/C12H18O6/c1-6(2)15-10-9-8(16-11(10)14)7(5-13)17-12(3,4)18-9/h5-10H,1-4H3/t7-,8+,9-,10-/m1/s1
InChIKeyVPKNLBDYAKHHKA-UTINFBMNSA-N
XLogP0.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde?
The IUPAC name of (4S,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde (CID 58120464) is (4S,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde.
What is the SMILES notation for (4S,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde?
The canonical SMILES for (4S,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde is CC(C)O[C@H]1C(=O)O[C@@H]2[C@H]1OC(C)(C)O[C@@H]2C=O.
What is the InChIKey of (4S,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde?
The InChIKey is VPKNLBDYAKHHKA-UTINFBMNSA-N. The full InChI is InChI=1S/C12H18O6/c1-6(2)15-10-9-8(16-11(10)14)7(5-13)17-12(3,4)18-9/h5-10H,1-4H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of (4S,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde?
(4S,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde has a molecular weight of 258.27 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7R,7aR)-2,2-dimethyl-6-oxo-7-propan-2-yloxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde is sourced from PubChem (CID 58120464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).