(3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione

C15H21IO3 — CID 134924623

IUPAC(3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESC[C@@H]1C(=O)OC2C1CC[C@@]1(C)C[C@@H](I)C(=O)[C@@H](C)[C@H]21
InChIInChI=1S/C15H21IO3/c1-7-9-4-5-15(3)6-10(16)12(17)8(2)11(15)13(9)19-14(7)18/h7-11,13H,4-6H2,1-3H3/t7-,8-,9?,10+,11+,13?,15-/m0/s1
InChIKeyZLIHROUPHBWRFD-PHAWIGPBSA-N
MW376.23 g/mol
LogP2.99
Rot. Bonds

About (3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione

(3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 134924623) has the molecular formula C15H21IO3 and a molecular weight of 376.23 g/mol. Its IUPAC name is (3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID134924623
Molecular FormulaC15H21IO3
Molecular Weight376.23 g/mol
Exact Mass376.05
IUPAC Name(3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESC[C@@H]1C(=O)OC2C1CC[C@@]1(C)C[C@@H](I)C(=O)[C@@H](C)[C@H]21
InChIInChI=1S/C15H21IO3/c1-7-9-4-5-15(3)6-10(16)12(17)8(2)11(15)13(9)19-14(7)18/h7-11,13H,4-6H2,1-3H3/t7-,8-,9?,10+,11+,13?,15-/m0/s1
InChIKeyZLIHROUPHBWRFD-PHAWIGPBSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aS,5aS,8S,9R,9aS,9bS)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 11032365
(3S,3aS,5aS,8S,9R,9aS,9bR)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 15624905
(3S,3aS,5aS,9R,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 11770399
N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]cyclohexanecarboxamide
CID 51138192
(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 11287759
N-[(3S,3aS,5aS,8S,9S,9aS,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-8-yl]benzamide
CID 28962594
N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)cyclopropanecarboxamide
CID 5183860
(1R,2R,5S,6S,9R,10S,12S,14S)-10-hydroxy-5,9,14-trimethyl-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 162931842
(3S,3aS,5aR,6S,9S,9aS,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 14110913
(3R,3aR,5aS,9S,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 133121292
(3S,3aR,5aR,9R,9aS,9bR)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 638222
6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 72796568

Frequently Asked Questions

What is the IUPAC name of (3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 134924623) is (3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione is C[C@@H]1C(=O)OC2C1CC[C@@]1(C)C[C@@H](I)C(=O)[C@@H](C)[C@H]21.
What is the InChIKey of (3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is ZLIHROUPHBWRFD-PHAWIGPBSA-N. The full InChI is InChI=1S/C15H21IO3/c1-7-9-4-5-15(3)6-10(16)12(17)8(2)11(15)13(9)19-14(7)18/h7-11,13H,4-6H2,1-3H3/t7-,8-,9?,10+,11+,13?,15-/m0/s1.
What are the key properties of (3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 376.23 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 134924623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).