(8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate

C21H32O6 — CID 143869492

IUPAC(8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate
SMILESCC(C)(C)c1ccc(C2OCC3OCCC(O)[C@@H]3O2)cc1.CCOC(C)=O
InChIInChI=1S/C17H24O4.C4H8O2/c1-17(2,3)12-6-4-11(5-7-12)16-20-10-14-15(21-16)13(18)8-9-19-14;1-3-6-4(2)5/h4-7,13-16,18H,8-10H2,1-3H3;3H2,1-2H3/t13?,14?,15-,16?;/m0./s1
InChIKeyUYUCUIDCZZMCNG-JBSBSVLESA-N
MW380.48 g/mol
LogP3.12
Rot. Bonds2

About (8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate

(8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate (PubChem CID 143869492) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is (8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate.

Molecular Properties

Compound Name(8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate
PubChem CID143869492
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate
SMILESCC(C)(C)c1ccc(C2OCC3OCCC(O)[C@@H]3O2)cc1.CCOC(C)=O
InChIInChI=1S/C17H24O4.C4H8O2/c1-17(2,3)12-6-4-11(5-7-12)16-20-10-14-15(21-16)13(18)8-9-19-14;1-3-6-4(2)5/h4-7,13-16,18H,8-10H2,1-3H3;3H2,1-2H3/t13?,14?,15-,16?;/m0./s1
InChIKeyUYUCUIDCZZMCNG-JBSBSVLESA-N
XLogP3.12
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate with MolForge

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Related Compounds

ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate
CID 12881837
[2-[4-(4-methylbenzoyl)oxyphenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzoate
CID 20588619
diethyl (1S,2S,6R)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-7-oxa-3,4-diazabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 164683109
[(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate
CID 91266257
(2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 139205509
[(2R,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-methylbenzoate
CID 59501799
6-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 73455690
(2R,4aR,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 143765691
[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 102182601
[(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11302672
N-[(6S,8aS)-6-butoxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 162774485
(7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 20832545

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate?
The IUPAC name of (8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate (CID 143869492) is (8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate.
What is the SMILES notation for (8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate?
The canonical SMILES for (8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate is CC(C)(C)c1ccc(C2OCC3OCCC(O)[C@@H]3O2)cc1.CCOC(C)=O.
What is the InChIKey of (8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate?
The InChIKey is UYUCUIDCZZMCNG-JBSBSVLESA-N. The full InChI is InChI=1S/C17H24O4.C4H8O2/c1-17(2,3)12-6-4-11(5-7-12)16-20-10-14-15(21-16)13(18)8-9-19-14;1-3-6-4(2)5/h4-7,13-16,18H,8-10H2,1-3H3;3H2,1-2H3/t13?,14?,15-,16?;/m0./s1.
What are the key properties of (8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate?
(8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate has a molecular weight of 380.48 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-(4-tert-butylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;ethyl acetate is sourced from PubChem (CID 143869492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).