tritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C26H44O13 — CID 10507175

IUPACtritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCOC(CC[C@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)[C@](C(=O)OC(C)(C)C)(O1)[C@H](O)[C@H]2O)OC
InChIInChI=1S/C26H44O13/c1-21(2,3)36-18(29)17-25(32,19(30)37-22(4,5)6)26(20(31)38-23(7,8)9)16(28)15(27)24(35-17,39-26)13-12-14(33-10)34-11/h14-17,27-28,32H,12-13H2,1-11H3/t15-,16-,17-,24+,25-,26+/m1/s1
InChIKeyBWDXSKVDRRZJPQ-LXBOXMHASA-N
MW564.63 g/mol
LogP0.73
Rot. Bonds8

About tritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

tritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 10507175) has the molecular formula C26H44O13 and a molecular weight of 564.63 g/mol. Its IUPAC name is tritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID10507175
Molecular FormulaC26H44O13
Molecular Weight564.63 g/mol
Exact Mass564.28
IUPAC Nametritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCOC(CC[C@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)[C@](C(=O)OC(C)(C)C)(O1)[C@H](O)[C@H]2O)OC
InChIInChI=1S/C26H44O13/c1-21(2,3)36-18(29)17-25(32,19(30)37-22(4,5)6)26(20(31)38-23(7,8)9)16(28)15(27)24(35-17,39-26)13-12-14(33-10)34-11/h14-17,27-28,32H,12-13H2,1-11H3/t15-,16-,17-,24+,25-,26+/m1/s1
InChIKeyBWDXSKVDRRZJPQ-LXBOXMHASA-N
XLogP0.73
TPSA176.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of tritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 10507175) is tritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for tritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for tritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is COC(CC[C@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)[C@](C(=O)OC(C)(C)C)(O1)[C@H](O)[C@H]2O)OC.
What is the InChIKey of tritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is BWDXSKVDRRZJPQ-LXBOXMHASA-N. The full InChI is InChI=1S/C26H44O13/c1-21(2,3)36-18(29)17-25(32,19(30)37-22(4,5)6)26(20(31)38-23(7,8)9)16(28)15(27)24(35-17,39-26)13-12-14(33-10)34-11/h14-17,27-28,32H,12-13H2,1-11H3/t15-,16-,17-,24+,25-,26+/m1/s1.
What are the key properties of tritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
tritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 564.63 g/mol, XLogP of 0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 10507175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).