CID 160602158

C18H27BO9 — CID 160602158

IUPAC—
SMILESCC(=O)O[C@@H]1C2OC[C@@H](C)C2O[C@H]1C.[B][C@@H]1OC2C(OC[C@H]2O)[C@H]1OC(C)=O
InChIInChI=1S/C10H16O4.C8H11BO5/c1-5-4-12-10-8(5)13-6(2)9(10)14-7(3)11;1-3(10)13-7-6-5(14-8(7)9)4(11)2-12-6/h5-6,8-10H,4H2,1-3H3;4-8,11H,2H2,1H3/t5-,6+,8?,9+,10?;4-,5?,6?,7-,8-/m11/s1
InChIKeyKUZBRUWTCXXAQQ-GBDSNTOESA-N
MW398.22 g/mol
LogP-0.69
Rot. Bonds2

About CID 160602158

CID 160602158 (PubChem CID 160602158) has the molecular formula C18H27BO9 and a molecular weight of 398.22 g/mol.

Molecular Properties

Compound NameCID 160602158
PubChem CID160602158
Molecular FormulaC18H27BO9
Molecular Weight398.22 g/mol
Exact Mass398.17
IUPAC Name—
SMILESCC(=O)O[C@@H]1C2OC[C@@H](C)C2O[C@H]1C.[B][C@@H]1OC2C(OC[C@H]2O)[C@H]1OC(C)=O
InChIInChI=1S/C10H16O4.C8H11BO5/c1-5-4-12-10-8(5)13-6(2)9(10)14-7(3)11;1-3(10)13-7-6-5(14-8(7)9)4(11)2-12-6/h5-6,8-10H,4H2,1-3H3;4-8,11H,2H2,1H3/t5-,6+,8?,9+,10?;4-,5?,6?,7-,8-/m11/s1
InChIKeyKUZBRUWTCXXAQQ-GBDSNTOESA-N
XLogP-0.69
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 1-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanedioate
CID 122693353
4-O-[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanedioate
CID 122693378
5-O-[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate
CID 122693379
5-O-[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate
CID 122693412
4-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] butanedioate
CID 122693413
5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate
CID 122693418
CID 124014620
CID 124014620
CID 158102996
CID 158102996
CID 160032155
CID 160032155
[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
CID 160051386
CID 162175791
CID 162175791
(3S,6R)-3-[2-[2-[2-[(3S,6R)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]ethoxy]ethoxy]ethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 101063684

Frequently Asked Questions

What is the IUPAC name of CID 160602158?
The IUPAC name of CID 160602158 (CID 160602158) is not available.
What is the SMILES notation for CID 160602158?
The canonical SMILES for CID 160602158 is CC(=O)O[C@@H]1C2OC[C@@H](C)C2O[C@H]1C.[B][C@@H]1OC2C(OC[C@H]2O)[C@H]1OC(C)=O.
What is the InChIKey of CID 160602158?
The InChIKey is KUZBRUWTCXXAQQ-GBDSNTOESA-N. The full InChI is InChI=1S/C10H16O4.C8H11BO5/c1-5-4-12-10-8(5)13-6(2)9(10)14-7(3)11;1-3(10)13-7-6-5(14-8(7)9)4(11)2-12-6/h5-6,8-10H,4H2,1-3H3;4-8,11H,2H2,1H3/t5-,6+,8?,9+,10?;4-,5?,6?,7-,8-/m11/s1.
What are the key properties of CID 160602158?
CID 160602158 has a molecular weight of 398.22 g/mol, XLogP of -0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160602158 is sourced from PubChem (CID 160602158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).