(5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one

C12H17IO5 — CID 134857084

IUPAC(5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one
SMILESCOC1(C)OC[C@]2(CC=C(I)C2=O)OC1(C)OC
InChIInChI=1S/C12H17IO5/c1-10(15-3)11(2,16-4)18-12(7-17-10)6-5-8(13)9(12)14/h5H,6-7H2,1-4H3/t10?,11?,12-/m0/s1
InChIKeyTYAUPHSNLRWTLT-MCIGGMRASA-N
MW368.17 g/mol
LogP1.79
Rot. Bonds2

About (5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one

(5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one (PubChem CID 134857084) has the molecular formula C12H17IO5 and a molecular weight of 368.17 g/mol. Its IUPAC name is (5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name(5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one
PubChem CID134857084
Molecular FormulaC12H17IO5
Molecular Weight368.17 g/mol
Exact Mass368.01
IUPAC Name(5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one
SMILESCOC1(C)OC[C@]2(CC=C(I)C2=O)OC1(C)OC
InChIInChI=1S/C12H17IO5/c1-10(15-3)11(2,16-4)18-12(7-17-10)6-5-8(13)9(12)14/h5H,6-7H2,1-4H3/t10?,11?,12-/m0/s1
InChIKeyTYAUPHSNLRWTLT-MCIGGMRASA-N
XLogP1.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(5S)-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one
CID 134857092
(3aR,7aR)-5-iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 10990470
5-Iodo-2,2,7a-trimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 24812660
2,2-Dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione
CID 12043026
(3aS,7aS)-7a-ethyl-5-iodo-2,2-dimethyl-3a,7-dihydro-1,3-benzodioxol-4-one
CID 101482677
(5S,7R,8R)-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one
CID 101505255
(1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one
CID 102406006

Frequently Asked Questions

What is the IUPAC name of (5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one?
The IUPAC name of (5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one (CID 134857084) is (5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for (5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for (5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one is COC1(C)OC[C@]2(CC=C(I)C2=O)OC1(C)OC.
What is the InChIKey of (5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one?
The InChIKey is TYAUPHSNLRWTLT-MCIGGMRASA-N. The full InChI is InChI=1S/C12H17IO5/c1-10(15-3)11(2,16-4)18-12(7-17-10)6-5-8(13)9(12)14/h5H,6-7H2,1-4H3/t10?,11?,12-/m0/s1.
What are the key properties of (5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one?
(5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one has a molecular weight of 368.17 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 134857084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).