(3aR,4R,5S,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol

C10H15IO3 — CID 12000317

IUPAC(3aR,4R,5S,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
SMILESCC1=C[C@H](O)[C@@H](I)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H15IO3/c1-5-4-6(12)7(11)9-8(5)13-10(2,3)14-9/h4,6-9,12H,1-3H3/t6-,7+,8+,9-/m0/s1
InChIKeyOYUKUHSLEQZXPH-KDXUFGMBSA-N
MW310.13 g/mol
LogP1.63
Rot. Bonds

About (3aR,4R,5S,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol

(3aR,4R,5S,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol (PubChem CID 12000317) has the molecular formula C10H15IO3 and a molecular weight of 310.13 g/mol. Its IUPAC name is (3aR,4R,5S,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name(3aR,4R,5S,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
PubChem CID12000317
Molecular FormulaC10H15IO3
Molecular Weight310.13 g/mol
Exact Mass310.01
IUPAC Name(3aR,4R,5S,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
SMILESCC1=C[C@H](O)[C@@H](I)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H15IO3/c1-5-4-6(12)7(11)9-8(5)13-10(2,3)14-9/h4,6-9,12H,1-3H3/t6-,7+,8+,9-/m0/s1
InChIKeyOYUKUHSLEQZXPH-KDXUFGMBSA-N
XLogP1.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.13
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3As,4r,5s,7ar)-4,5-dihydroxy-7-methyl-3a,4,5,7a-tetrahydrobenzo[1,3]dioxol-2-one
CID 91118729
(3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
CID 100924817
(3aS,4R,5R,7aR)-2,2-Dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol
CID 10679109
(3aS,4R,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 11063444
(3aS,4R,5S,7aS)-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 11301404
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 10997742
(3aS,4R,5S,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 134845908
(3aR,4S,5R,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
CID 102074432
rac-(3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole-4,5-diol
CID 121233016
(3aS,4S,5R,7aR)-2,2,7-Trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 134861204
(3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 139125704
(3aR,4S,5R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 152106660

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol?
The IUPAC name of (3aR,4R,5S,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol (CID 12000317) is (3aR,4R,5S,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol.
What is the SMILES notation for (3aR,4R,5S,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol?
The canonical SMILES for (3aR,4R,5S,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol is CC1=C[C@H](O)[C@@H](I)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,4R,5S,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol?
The InChIKey is OYUKUHSLEQZXPH-KDXUFGMBSA-N. The full InChI is InChI=1S/C10H15IO3/c1-5-4-6(12)7(11)9-8(5)13-10(2,3)14-9/h4,6-9,12H,1-3H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of (3aR,4R,5S,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol?
(3aR,4R,5S,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol has a molecular weight of 310.13 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aR)-4-iodo-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol is sourced from PubChem (CID 12000317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).