(4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one

C14H11IO4 — CID 102469070

IUPAC(4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one
SMILESO=C1O[C@H]2[C@H](I)CC=C[C@H]2c2cc3c(cc21)OCO3
InChIInChI=1S/C14H11IO4/c15-10-3-1-2-7-8-4-11-12(18-6-17-11)5-9(8)14(16)19-13(7)10/h1-2,4-5,7,10,13H,3,6H2/t7-,10+,13+/m0/s1
InChIKeyNSXMWGLQKMQQDB-JVQVWZCXSA-N
MW370.14 g/mol
LogP2.80
Rot. Bonds

About (4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one

(4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one (PubChem CID 102469070) has the molecular formula C14H11IO4 and a molecular weight of 370.14 g/mol. Its IUPAC name is (4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one.

Molecular Properties

Compound Name(4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one
PubChem CID102469070
Molecular FormulaC14H11IO4
Molecular Weight370.14 g/mol
Exact Mass369.97
IUPAC Name(4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one
SMILESO=C1O[C@H]2[C@H](I)CC=C[C@H]2c2cc3c(cc21)OCO3
InChIInChI=1S/C14H11IO4/c15-10-3-1-2-7-8-4-11-12(18-6-17-11)5-9(8)14(16)19-13(7)10/h1-2,4-5,7,10,13H,3,6H2/t7-,10+,13+/m0/s1
InChIKeyNSXMWGLQKMQQDB-JVQVWZCXSA-N
XLogP2.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.14
LogP ≤ 52.80
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one?
The IUPAC name of (4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one (CID 102469070) is (4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one.
What is the SMILES notation for (4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one?
The canonical SMILES for (4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one is O=C1O[C@H]2[C@H](I)CC=C[C@H]2c2cc3c(cc21)OCO3.
What is the InChIKey of (4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one?
The InChIKey is NSXMWGLQKMQQDB-JVQVWZCXSA-N. The full InChI is InChI=1S/C14H11IO4/c15-10-3-1-2-7-8-4-11-12(18-6-17-11)5-9(8)14(16)19-13(7)10/h1-2,4-5,7,10,13H,3,6H2/t7-,10+,13+/m0/s1.
What are the key properties of (4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one?
(4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one has a molecular weight of 370.14 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one is sourced from PubChem (CID 102469070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).