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

C10H14O6 — CID 10775789

IUPAC(4S,4aR,7R,7aR)-7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde
SMILESCO[C@H]1C(=O)O[C@@H]2[C@H]1OC(C)(C)O[C@@H]2C=O
InChIInChI=1S/C10H14O6/c1-10(2)15-5(4-11)6-7(16-10)8(13-3)9(12)14-6/h4-8H,1-3H3/t5-,6+,7-,8-/m1/s1
InChIKeyVVXUKAQBMLNZKQ-ULAWRXDQSA-N
MW230.22 g/mol
LogP-0.35
Rot. Bonds2

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

(4S,4aR,7R,7aR)-7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde (PubChem CID 10775789) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is (4S,4aR,7R,7aR)-7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde.

Molecular Properties

Compound Name(4S,4aR,7R,7aR)-7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde
PubChem CID10775789
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name(4S,4aR,7R,7aR)-7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde
SMILESCO[C@H]1C(=O)O[C@@H]2[C@H]1OC(C)(C)O[C@@H]2C=O
InChIInChI=1S/C10H14O6/c1-10(2)15-5(4-11)6-7(16-10)8(13-3)9(12)14-6/h4-8H,1-3H3/t5-,6+,7-,8-/m1/s1
InChIKeyVVXUKAQBMLNZKQ-ULAWRXDQSA-N
XLogP-0.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.35
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)-7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde?
The IUPAC name of (4S,4aR,7R,7aR)-7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde (CID 10775789) is (4S,4aR,7R,7aR)-7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde.
What is the SMILES notation for (4S,4aR,7R,7aR)-7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde?
The canonical SMILES for (4S,4aR,7R,7aR)-7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde is CO[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)-7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde?
The InChIKey is VVXUKAQBMLNZKQ-ULAWRXDQSA-N. The full InChI is InChI=1S/C10H14O6/c1-10(2)15-5(4-11)6-7(16-10)8(13-3)9(12)14-6/h4-8H,1-3H3/t5-,6+,7-,8-/m1/s1.
What are the key properties of (4S,4aR,7R,7aR)-7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde?
(4S,4aR,7R,7aR)-7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde has a molecular weight of 230.22 g/mol, XLogP of -0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7R,7aR)-7-methoxy-2,2-dimethyl-6-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-4-carbaldehyde is sourced from PubChem (CID 10775789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).