(3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one

C14H15IO4 — CID 11485611

IUPAC(3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one
SMILESCOc1ccc2c(c1)OC(C)(C)[C@@]1(I)CC(=O)O[C@@H]21
InChIInChI=1S/C14H15IO4/c1-13(2)14(15)7-11(16)18-12(14)9-5-4-8(17-3)6-10(9)19-13/h4-6,12H,7H2,1-3H3/t12-,14+/m0/s1
InChIKeyXILDCCHKEPUDLM-GXTWGEPZSA-N
MW374.17 g/mol
LogP3.03
Rot. Bonds1

About (3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one

(3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one (PubChem CID 11485611) has the molecular formula C14H15IO4 and a molecular weight of 374.17 g/mol. Its IUPAC name is (3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one.

Molecular Properties

Compound Name(3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one
PubChem CID11485611
Molecular FormulaC14H15IO4
Molecular Weight374.17 g/mol
Exact Mass374.00
IUPAC Name(3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one
SMILESCOc1ccc2c(c1)OC(C)(C)[C@@]1(I)CC(=O)O[C@@H]21
InChIInChI=1S/C14H15IO4/c1-13(2)14(15)7-11(16)18-12(14)9-5-4-8(17-3)6-10(9)19-13/h4-6,12H,7H2,1-3H3/t12-,14+/m0/s1
InChIKeyXILDCCHKEPUDLM-GXTWGEPZSA-N
XLogP3.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.17
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one?
The IUPAC name of (3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one (CID 11485611) is (3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one.
What is the SMILES notation for (3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one?
The canonical SMILES for (3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one is COc1ccc2c(c1)OC(C)(C)[C@@]1(I)CC(=O)O[C@@H]21.
What is the InChIKey of (3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one?
The InChIKey is XILDCCHKEPUDLM-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H15IO4/c1-13(2)14(15)7-11(16)18-12(14)9-5-4-8(17-3)6-10(9)19-13/h4-6,12H,7H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of (3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one?
(3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one has a molecular weight of 374.17 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-3a-iodo-7-methoxy-4,4-dimethyl-3,9b-dihydrofuro[3,2-c]chromen-2-one is sourced from PubChem (CID 11485611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).