3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one

C28H46O9 — CID 6504908

IUPAC3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one
SMILESCC(C/C=C/C=C/CC/C=C/C=C/CCC(C)(C)C)C(O)C(O)C(O)C(O)C(O)C1OC(=O)C(O)C1O
InChIInChI=1S/C28H46O9/c1-18(16-14-12-10-8-6-5-7-9-11-13-15-17-28(2,3)4)19(29)20(30)21(31)22(32)23(33)26-24(34)25(35)27(36)37-26/h7-14,18-26,29-35H,5-6,15-17H2,1-4H3/b9-7+,10-8+,13-11+,14-12+
InChIKeyYHNIVBVCOOBXOO-NOEJSRFCSA-N
MW526.67 g/mol
LogP1.30
Rot. Bonds15

About 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one

3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one (PubChem CID 6504908) has the molecular formula C28H46O9 and a molecular weight of 526.67 g/mol. Its IUPAC name is 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one
PubChem CID6504908
Molecular FormulaC28H46O9
Molecular Weight526.67 g/mol
Exact Mass526.31
IUPAC Name3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one
SMILESCC(C/C=C/C=C/CC/C=C/C=C/CCC(C)(C)C)C(O)C(O)C(O)C(O)C(O)C1OC(=O)C(O)C1O
InChIInChI=1S/C28H46O9/c1-18(16-14-12-10-8-6-5-7-9-11-13-15-17-28(2,3)4)19(29)20(30)21(31)22(32)23(33)26-24(34)25(35)27(36)37-26/h7-14,18-26,29-35H,5-6,15-17H2,1-4H3/b9-7+,10-8+,13-11+,14-12+
InChIKeyYHNIVBVCOOBXOO-NOEJSRFCSA-N
XLogP1.30
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 51.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one?
The IUPAC name of 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one (CID 6504908) is 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one.
What is the SMILES notation for 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one?
The canonical SMILES for 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one is CC(C/C=C/C=C/CC/C=C/C=C/CCC(C)(C)C)C(O)C(O)C(O)C(O)C(O)C1OC(=O)C(O)C1O.
What is the InChIKey of 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one?
The InChIKey is YHNIVBVCOOBXOO-NOEJSRFCSA-N. The full InChI is InChI=1S/C28H46O9/c1-18(16-14-12-10-8-6-5-7-9-11-13-15-17-28(2,3)4)19(29)20(30)21(31)22(32)23(33)26-24(34)25(35)27(36)37-26/h7-14,18-26,29-35H,5-6,15-17H2,1-4H3/b9-7+,10-8+,13-11+,14-12+.
What are the key properties of 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one?
3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one has a molecular weight of 526.67 g/mol, XLogP of 1.30, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-[(8E,10E,14E,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one is sourced from PubChem (CID 6504908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).