CID 139684248

C27H30O5 — CID 139684248

IUPAC—
SMILESCC1(C)CC2(c3cc(O)ccc31)c1cc(O)ccc1C(C)(C)C21C2OC2COCC2OC21
InChIInChI=1S/C27H30O5/c1-24(2)13-26(18-9-14(28)5-7-16(18)24)19-10-15(29)6-8-17(19)25(3,4)27(26)22-20(31-22)11-30-12-21-23(27)32-21/h5-10,20-23,28-29H,11-13H2,1-4H3
InChIKeyQSDWVGHEADFVBW-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.91
Rot. Bonds

About CID 139684248

CID 139684248 (PubChem CID 139684248) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol.

Molecular Properties

Compound NameCID 139684248
PubChem CID139684248
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name—
SMILESCC1(C)CC2(c3cc(O)ccc31)c1cc(O)ccc1C(C)(C)C21C2OC2COCC2OC21
InChIInChI=1S/C27H30O5/c1-24(2)13-26(18-9-14(28)5-7-16(18)24)19-10-15(29)6-8-17(19)25(3,4)27(26)22-20(31-22)11-30-12-21-23(27)32-21/h5-10,20-23,28-29H,11-13H2,1-4H3
InChIKeyQSDWVGHEADFVBW-UHFFFAOYSA-N
XLogP3.91
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139684248?
The IUPAC name of CID 139684248 (CID 139684248) is not available.
What is the SMILES notation for CID 139684248?
The canonical SMILES for CID 139684248 is CC1(C)CC2(c3cc(O)ccc31)c1cc(O)ccc1C(C)(C)C21C2OC2COCC2OC21.
What is the InChIKey of CID 139684248?
The InChIKey is QSDWVGHEADFVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O5/c1-24(2)13-26(18-9-14(28)5-7-16(18)24)19-10-15(29)6-8-17(19)25(3,4)27(26)22-20(31-22)11-30-12-21-23(27)32-21/h5-10,20-23,28-29H,11-13H2,1-4H3.
What are the key properties of CID 139684248?
CID 139684248 has a molecular weight of 434.53 g/mol, XLogP of 3.91, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139684248 is sourced from PubChem (CID 139684248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).