(1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]

C21H34I2O2 — CID 11478665

IUPAC(1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
SMILESCC1=C[C@@H]2[C@H]([C@H](C)CI)CC3(C[C@@H]2[C@H]([C@H](CI)C(C)C)C1)OCCO3
InChIInChI=1S/C21H34I2O2/c1-13(2)20(12-23)17-8-14(3)7-16-18(15(4)11-22)9-21(10-19(16)17)24-5-6-25-21/h7,13,15-20H,5-6,8-12H2,1-4H3/t15-,16-,17-,18+,19+,20-/m1/s1
InChIKeyYTEOYNZRQZBYCO-QONVVCGCSA-N
MW572.31 g/mol
LogP6.12
Rot. Bonds5

About (1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]

(1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] (PubChem CID 11478665) has the molecular formula C21H34I2O2 and a molecular weight of 572.31 g/mol. Its IUPAC name is (1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene].

Molecular Properties

Compound Name(1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
PubChem CID11478665
Molecular FormulaC21H34I2O2
Molecular Weight572.31 g/mol
Exact Mass572.06
IUPAC Name(1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
SMILESCC1=C[C@@H]2[C@H]([C@H](C)CI)CC3(C[C@@H]2[C@H]([C@H](CI)C(C)C)C1)OCCO3
InChIInChI=1S/C21H34I2O2/c1-13(2)20(12-23)17-8-14(3)7-16-18(15(4)11-22)9-21(10-19(16)17)24-5-6-25-21/h7,13,15-20H,5-6,8-12H2,1-4H3/t15-,16-,17-,18+,19+,20-/m1/s1
InChIKeyYTEOYNZRQZBYCO-QONVVCGCSA-N
XLogP6.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.31
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze (1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] with MolForge

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Related Compounds

(1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
CID 11307849
[(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane
CID 10940921
(1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
CID 10984931
(7S,8R)-7,8-di(propan-2-yl)-1,4-dioxaspiro[4.5]decane
CID 121421967
(1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one
CID 11247185
(1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol
CID 162850758
7,8-ditert-butyl-1,4-dioxaspiro[4.4]nonane
CID 130396664
5'-ethoxyspiro[1,3-dioxolane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
CID 167120554
spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-ylmethanol
CID 15054252
(8S)-8-(iodomethyl)-1,4-dioxaspiro[4.4]nonane
CID 67237087
(2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal
CID 11738264
(1R,3aS,5aS,10aR,10bS)-1-propan-2-ylspiro[1,2,3,3a,5,5a,7,8,10a,10b-decahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-one
CID 10017925

Frequently Asked Questions

What is the IUPAC name of (1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]?
The IUPAC name of (1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] (CID 11478665) is (1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene].
What is the SMILES notation for (1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]?
The canonical SMILES for (1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] is CC1=C[C@@H]2[C@H]([C@H](C)CI)CC3(C[C@@H]2[C@H]([C@H](CI)C(C)C)C1)OCCO3.
What is the InChIKey of (1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]?
The InChIKey is YTEOYNZRQZBYCO-QONVVCGCSA-N. The full InChI is InChI=1S/C21H34I2O2/c1-13(2)20(12-23)17-8-14(3)7-16-18(15(4)11-22)9-21(10-19(16)17)24-5-6-25-21/h7,13,15-20H,5-6,8-12H2,1-4H3/t15-,16-,17-,18+,19+,20-/m1/s1.
What are the key properties of (1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]?
(1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] has a molecular weight of 572.31 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] is sourced from PubChem (CID 11478665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).