CID 139093434

C28H44O8 — CID 139093434

IUPAC—
SMILESCC(C)(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C28H44O8/c1-25(2,3)23(29)31-17-18(32-24(30)26(4,5)6)20-22(36-28(34-20)15-11-8-12-16-28)21-19(17)33-27(35-21)13-9-7-10-14-27/h17-22H,7-16H2,1-6H3/t17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyJUPWMYZLCYFQJV-BPIQYHPVSA-N
MW508.65 g/mol
LogP4.80
Rot. Bonds2

About CID 139093434

CID 139093434 (PubChem CID 139093434) has the molecular formula C28H44O8 and a molecular weight of 508.65 g/mol.

Molecular Properties

Compound NameCID 139093434
PubChem CID139093434
Molecular FormulaC28H44O8
Molecular Weight508.65 g/mol
Exact Mass508.30
IUPAC Name—
SMILESCC(C)(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C28H44O8/c1-25(2,3)23(29)31-17-18(32-24(30)26(4,5)6)20-22(36-28(34-20)15-11-8-12-16-28)21-19(17)33-27(35-21)13-9-7-10-14-27/h17-22H,7-16H2,1-6H3/t17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyJUPWMYZLCYFQJV-BPIQYHPVSA-N
XLogP4.80
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] 2,2-dimethylbutanoate
CID 58445587
CID 177499786
CID 177499786
CID 11893070
CID 11893070
[(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate
CID 145437277
CID 42560815
CID 42560815
CID 131971311
CID 131971311
[(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate
CID 145437280
CID 160950059
CID 160950059
[(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate
CID 101169166
[(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate
CID 95796264
[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate
CID 11898758
(3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 125028313

Frequently Asked Questions

What is the IUPAC name of CID 139093434?
The IUPAC name of CID 139093434 (CID 139093434) is not available.
What is the SMILES notation for CID 139093434?
The canonical SMILES for CID 139093434 is CC(C)(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of CID 139093434?
The InChIKey is JUPWMYZLCYFQJV-BPIQYHPVSA-N. The full InChI is InChI=1S/C28H44O8/c1-25(2,3)23(29)31-17-18(32-24(30)26(4,5)6)20-22(36-28(34-20)15-11-8-12-16-28)21-19(17)33-27(35-21)13-9-7-10-14-27/h17-22H,7-16H2,1-6H3/t17-,18-,19-,20+,21-,22-/m0/s1.
What are the key properties of CID 139093434?
CID 139093434 has a molecular weight of 508.65 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139093434 is sourced from PubChem (CID 139093434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).