(1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene

C17H25IO3 — CID 10739951

IUPAC(1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene
SMILESCC(C)Oc1cc(OC(C)C)c2c(c1I)C[C@H](C)O[C@H]2C
InChIInChI=1S/C17H25IO3/c1-9(2)19-14-8-15(20-10(3)4)17(18)13-7-11(5)21-12(6)16(13)14/h8-12H,7H2,1-6H3/t11-,12-/m0/s1
InChIKeyJZLZDYBNFDJCQZ-RYUDHWBXSA-N
MW404.29 g/mol
LogP4.89
Rot. Bonds4

About (1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene

(1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene (PubChem CID 10739951) has the molecular formula C17H25IO3 and a molecular weight of 404.29 g/mol. Its IUPAC name is (1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene
PubChem CID10739951
Molecular FormulaC17H25IO3
Molecular Weight404.29 g/mol
Exact Mass404.08
IUPAC Name(1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene
SMILESCC(C)Oc1cc(OC(C)C)c2c(c1I)C[C@H](C)O[C@H]2C
InChIInChI=1S/C17H25IO3/c1-9(2)19-14-8-15(20-10(3)4)17(18)13-7-11(5)21-12(6)16(13)14/h8-12H,7H2,1-6H3/t11-,12-/m0/s1
InChIKeyJZLZDYBNFDJCQZ-RYUDHWBXSA-N
XLogP4.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.89
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 (1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene?
The IUPAC name of (1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene (CID 10739951) is (1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene is CC(C)Oc1cc(OC(C)C)c2c(c1I)C[C@H](C)O[C@H]2C.
What is the InChIKey of (1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene?
The InChIKey is JZLZDYBNFDJCQZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H25IO3/c1-9(2)19-14-8-15(20-10(3)4)17(18)13-7-11(5)21-12(6)16(13)14/h8-12H,7H2,1-6H3/t11-,12-/m0/s1.
What are the key properties of (1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene?
(1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene has a molecular weight of 404.29 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 10739951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).