CID 177402955

C30H36O8 — CID 177402955

IUPAC—
SMILESCCOCOc1cccc2c1CO[C@@]1(C=C2)O[C@H](C)[C@]2(C=Cc3cccc(OCOCC)c3CO2)O[C@@H]1C
InChIInChI=1S/C30H36O8/c1-5-31-19-33-27-11-7-9-23-13-15-29(35-17-25(23)27)21(3)38-30(22(4)37-29)16-14-24-10-8-12-28(26(24)18-36-30)34-20-32-6-2/h7-16,21-22H,5-6,17-20H2,1-4H3/t21-,22-,29+,30+/m1/s1
InChIKeyNEEUESCRKXVAIH-UFDDTGEXSA-N
MW524.61 g/mol
LogP5.44
Rot. Bonds8

About CID 177402955

CID 177402955 (PubChem CID 177402955) has the molecular formula C30H36O8 and a molecular weight of 524.61 g/mol.

Molecular Properties

Compound NameCID 177402955
PubChem CID177402955
Molecular FormulaC30H36O8
Molecular Weight524.61 g/mol
Exact Mass524.24
IUPAC Name—
SMILESCCOCOc1cccc2c1CO[C@@]1(C=C2)O[C@H](C)[C@]2(C=Cc3cccc(OCOCC)c3CO2)O[C@@H]1C
InChIInChI=1S/C30H36O8/c1-5-31-19-33-27-11-7-9-23-13-15-29(35-17-25(23)27)21(3)38-30(22(4)37-29)16-14-24-10-8-12-28(26(24)18-36-30)34-20-32-6-2/h7-16,21-22H,5-6,17-20H2,1-4H3/t21-,22-,29+,30+/m1/s1
InChIKeyNEEUESCRKXVAIH-UFDDTGEXSA-N
XLogP5.44
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 CID 177402955?
The IUPAC name of CID 177402955 (CID 177402955) is not available.
What is the SMILES notation for CID 177402955?
The canonical SMILES for CID 177402955 is CCOCOc1cccc2c1CO[C@@]1(C=C2)O[C@H](C)[C@]2(C=Cc3cccc(OCOCC)c3CO2)O[C@@H]1C.
What is the InChIKey of CID 177402955?
The InChIKey is NEEUESCRKXVAIH-UFDDTGEXSA-N. The full InChI is InChI=1S/C30H36O8/c1-5-31-19-33-27-11-7-9-23-13-15-29(35-17-25(23)27)21(3)38-30(22(4)37-29)16-14-24-10-8-12-28(26(24)18-36-30)34-20-32-6-2/h7-16,21-22H,5-6,17-20H2,1-4H3/t21-,22-,29+,30+/m1/s1.
What are the key properties of CID 177402955?
CID 177402955 has a molecular weight of 524.61 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177402955 is sourced from PubChem (CID 177402955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).