(3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

C22H23IO3 — CID 137409979

IUPAC(3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCc1cc(OCc2ccccc2I)c(C)c2c1CC[C@H]1C(C)C(=O)OC21
InChIInChI=1S/C22H23IO3/c1-12-10-19(25-11-15-6-4-5-7-18(15)23)14(3)20-16(12)8-9-17-13(2)22(24)26-21(17)20/h4-7,10,13,17,21H,8-9,11H2,1-3H3/t13?,17-,21?/m0/s1
InChIKeyPOILYSDRGJQYNI-IBBFCSCYSA-N
MW462.33 g/mol
LogP5.28
Rot. Bonds3

About (3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

(3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 137409979) has the molecular formula C22H23IO3 and a molecular weight of 462.33 g/mol. Its IUPAC name is (3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID137409979
Molecular FormulaC22H23IO3
Molecular Weight462.33 g/mol
Exact Mass462.07
IUPAC Name(3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCc1cc(OCc2ccccc2I)c(C)c2c1CC[C@H]1C(C)C(=O)OC21
InChIInChI=1S/C22H23IO3/c1-12-10-19(25-11-15-6-4-5-7-18(15)23)14(3)20-16(12)8-9-17-13(2)22(24)26-21(17)20/h4-7,10,13,17,21H,8-9,11H2,1-3H3/t13?,17-,21?/m0/s1
InChIKeyPOILYSDRGJQYNI-IBBFCSCYSA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.33
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 137409979) is (3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is Cc1cc(OCc2ccccc2I)c(C)c2c1CC[C@H]1C(C)C(=O)OC21.
What is the InChIKey of (3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is POILYSDRGJQYNI-IBBFCSCYSA-N. The full InChI is InChI=1S/C22H23IO3/c1-12-10-19(25-11-15-6-4-5-7-18(15)23)14(3)20-16(12)8-9-17-13(2)22(24)26-21(17)20/h4-7,10,13,17,21H,8-9,11H2,1-3H3/t13?,17-,21?/m0/s1.
What are the key properties of (3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
(3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 462.33 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 137409979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).