(3S,3aR,5S,6aS)-3a-benzyl-5-(iodomethyl)-3,6a-dimethyl-4,5-dihydrofuro[2,3-c]dioxol-3-ol

C15H19IO4 — CID 154717223

IUPAC(3S,3aR,5S,6aS)-3a-benzyl-5-(iodomethyl)-3,6a-dimethyl-4,5-dihydrofuro[2,3-c]dioxol-3-ol
SMILESC[C@]12OO[C@](C)(O)[C@@]1(Cc1ccccc1)C[C@@H](CI)O2
InChIInChI=1S/C15H19IO4/c1-13(17)15(8-11-6-4-3-5-7-11)9-12(10-16)18-14(15,2)20-19-13/h3-7,12,17H,8-10H2,1-2H3/t12-,13-,14-,15+/m0/s1
InChIKeyFSQQKSSVACNRRZ-ZQDZILKHSA-N
MW390.22 g/mol
LogP2.83
Rot. Bonds3

About (3S,3aR,5S,6aS)-3a-benzyl-5-(iodomethyl)-3,6a-dimethyl-4,5-dihydrofuro[2,3-c]dioxol-3-ol

(3S,3aR,5S,6aS)-3a-benzyl-5-(iodomethyl)-3,6a-dimethyl-4,5-dihydrofuro[2,3-c]dioxol-3-ol (PubChem CID 154717223) has the molecular formula C15H19IO4 and a molecular weight of 390.22 g/mol. Its IUPAC name is (3S,3aR,5S,6aS)-3a-benzyl-5-(iodomethyl)-3,6a-dimethyl-4,5-dihydrofuro[2,3-c]dioxol-3-ol.

Molecular Properties

Compound Name(3S,3aR,5S,6aS)-3a-benzyl-5-(iodomethyl)-3,6a-dimethyl-4,5-dihydrofuro[2,3-c]dioxol-3-ol
PubChem CID154717223
Molecular FormulaC15H19IO4
Molecular Weight390.22 g/mol
Exact Mass390.03
IUPAC Name(3S,3aR,5S,6aS)-3a-benzyl-5-(iodomethyl)-3,6a-dimethyl-4,5-dihydrofuro[2,3-c]dioxol-3-ol
SMILESC[C@]12OO[C@](C)(O)[C@@]1(Cc1ccccc1)C[C@@H](CI)O2
InChIInChI=1S/C15H19IO4/c1-13(17)15(8-11-6-4-3-5-7-11)9-12(10-16)18-14(15,2)20-19-13/h3-7,12,17H,8-10H2,1-2H3/t12-,13-,14-,15+/m0/s1
InChIKeyFSQQKSSVACNRRZ-ZQDZILKHSA-N
XLogP2.83
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5S,6aS)-3a-benzyl-5-(iodomethyl)-3,6a-dimethyl-4,5-dihydrofuro[2,3-c]dioxol-3-ol?
The IUPAC name of (3S,3aR,5S,6aS)-3a-benzyl-5-(iodomethyl)-3,6a-dimethyl-4,5-dihydrofuro[2,3-c]dioxol-3-ol (CID 154717223) is (3S,3aR,5S,6aS)-3a-benzyl-5-(iodomethyl)-3,6a-dimethyl-4,5-dihydrofuro[2,3-c]dioxol-3-ol.
What is the SMILES notation for (3S,3aR,5S,6aS)-3a-benzyl-5-(iodomethyl)-3,6a-dimethyl-4,5-dihydrofuro[2,3-c]dioxol-3-ol?
The canonical SMILES for (3S,3aR,5S,6aS)-3a-benzyl-5-(iodomethyl)-3,6a-dimethyl-4,5-dihydrofuro[2,3-c]dioxol-3-ol is C[C@]12OO[C@](C)(O)[C@@]1(Cc1ccccc1)C[C@@H](CI)O2.
What is the InChIKey of (3S,3aR,5S,6aS)-3a-benzyl-5-(iodomethyl)-3,6a-dimethyl-4,5-dihydrofuro[2,3-c]dioxol-3-ol?
The InChIKey is FSQQKSSVACNRRZ-ZQDZILKHSA-N. The full InChI is InChI=1S/C15H19IO4/c1-13(17)15(8-11-6-4-3-5-7-11)9-12(10-16)18-14(15,2)20-19-13/h3-7,12,17H,8-10H2,1-2H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of (3S,3aR,5S,6aS)-3a-benzyl-5-(iodomethyl)-3,6a-dimethyl-4,5-dihydrofuro[2,3-c]dioxol-3-ol?
(3S,3aR,5S,6aS)-3a-benzyl-5-(iodomethyl)-3,6a-dimethyl-4,5-dihydrofuro[2,3-c]dioxol-3-ol has a molecular weight of 390.22 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5S,6aS)-3a-benzyl-5-(iodomethyl)-3,6a-dimethyl-4,5-dihydrofuro[2,3-c]dioxol-3-ol is sourced from PubChem (CID 154717223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).