(3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

C13H19IO5 — CID 11953563

IUPAC(3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O/C(=C\I)[C@H]2O1
InChIInChI=1S/C13H19IO5/c1-12(2)15-6-8(17-12)9-11-10(7(5-14)16-9)18-13(3,4)19-11/h5,8-11H,6H2,1-4H3/b7-5-/t8-,9-,10-,11+/m1/s1
InChIKeyCMFSZVBFRQPOMH-XXTMVKQCSA-N
MW382.19 g/mol
LogP2.33
Rot. Bonds1

About (3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

(3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (PubChem CID 11953563) has the molecular formula C13H19IO5 and a molecular weight of 382.19 g/mol. Its IUPAC name is (3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
PubChem CID11953563
Molecular FormulaC13H19IO5
Molecular Weight382.19 g/mol
Exact Mass382.03
IUPAC Name(3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O/C(=C\I)[C@H]2O1
InChIInChI=1S/C13H19IO5/c1-12(2)15-6-8(17-12)9-11-10(7(5-14)16-9)18-13(3,4)19-11/h5,8-11H,6H2,1-4H3/b7-5-/t8-,9-,10-,11+/m1/s1
InChIKeyCMFSZVBFRQPOMH-XXTMVKQCSA-N
XLogP2.33
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (CID 11953563) is (3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O/C(=C\I)[C@H]2O1.
What is the InChIKey of (3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The InChIKey is CMFSZVBFRQPOMH-XXTMVKQCSA-N. The full InChI is InChI=1S/C13H19IO5/c1-12(2)15-6-8(17-12)9-11-10(7(5-14)16-9)18-13(3,4)19-11/h5,8-11H,6H2,1-4H3/b7-5-/t8-,9-,10-,11+/m1/s1.
What are the key properties of (3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
(3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole has a molecular weight of 382.19 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4Z,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(iodomethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is sourced from PubChem (CID 11953563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).