(5R,6R,7S)-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-ene-6,7-diol

C9H13IO4 — CID 134854988

IUPAC(5R,6R,7S)-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-ene-6,7-diol
SMILESCC1(C)OC[C@]2(O1)C(I)=C[C@H](O)[C@H]2O
InChIInChI=1S/C9H13IO4/c1-8(2)13-4-9(14-8)6(10)3-5(11)7(9)12/h3,5,7,11-12H,4H2,1-2H3/t5-,7+,9-/m0/s1
InChIKeyPORRGWHXSYZRTQ-KWPFTWCOSA-N
MW312.10 g/mol
LogP0.56
Rot. Bonds

About (5R,6R,7S)-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-ene-6,7-diol

(5R,6R,7S)-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-ene-6,7-diol (PubChem CID 134854988) has the molecular formula C9H13IO4 and a molecular weight of 312.10 g/mol. Its IUPAC name is (5R,6R,7S)-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-ene-6,7-diol.

Molecular Properties

Compound Name(5R,6R,7S)-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-ene-6,7-diol
PubChem CID134854988
Molecular FormulaC9H13IO4
Molecular Weight312.10 g/mol
Exact Mass311.99
IUPAC Name(5R,6R,7S)-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-ene-6,7-diol
SMILESCC1(C)OC[C@]2(O1)C(I)=C[C@H](O)[C@H]2O
InChIInChI=1S/C9H13IO4/c1-8(2)13-4-9(14-8)6(10)3-5(11)7(9)12/h3,5,7,11-12H,4H2,1-2H3/t5-,7+,9-/m0/s1
InChIKeyPORRGWHXSYZRTQ-KWPFTWCOSA-N
XLogP0.56
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.10
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-ene-6,7-diol?
The IUPAC name of (5R,6R,7S)-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-ene-6,7-diol (CID 134854988) is (5R,6R,7S)-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-ene-6,7-diol.
What is the SMILES notation for (5R,6R,7S)-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-ene-6,7-diol?
The canonical SMILES for (5R,6R,7S)-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-ene-6,7-diol is CC1(C)OC[C@]2(O1)C(I)=C[C@H](O)[C@H]2O.
What is the InChIKey of (5R,6R,7S)-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-ene-6,7-diol?
The InChIKey is PORRGWHXSYZRTQ-KWPFTWCOSA-N. The full InChI is InChI=1S/C9H13IO4/c1-8(2)13-4-9(14-8)6(10)3-5(11)7(9)12/h3,5,7,11-12H,4H2,1-2H3/t5-,7+,9-/m0/s1.
What are the key properties of (5R,6R,7S)-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-ene-6,7-diol?
(5R,6R,7S)-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-ene-6,7-diol has a molecular weight of 312.10 g/mol, XLogP of 0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S)-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-ene-6,7-diol is sourced from PubChem (CID 134854988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).