CID 134899677

C27H32O4P — CID 134899677

IUPAC—
SMILESCOc1cc(C)c(P([C]2[CH][CH][CH][C]2[C@@H](C)OC(C)=O)c2cc(C)c(OC)c(C)c2)cc1C
InChIInChI=1S/C27H32O4P/c1-16-15-26(17(2)14-24(16)29-7)32(22-12-18(3)27(30-8)19(4)13-22)25-11-9-10-23(25)20(5)31-21(6)28/h9-15,20H,1-8H3/t20-,32?/m1/s1
InChIKeyKJLPVQUXCQBBRP-FTHRPBJHSA-N
MW451.52 g/mol
LogP5.05
Rot. Bonds7

About CID 134899677

CID 134899677 (PubChem CID 134899677) has the molecular formula C27H32O4P and a molecular weight of 451.52 g/mol.

Molecular Properties

Compound NameCID 134899677
PubChem CID134899677
Molecular FormulaC27H32O4P
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name—
SMILESCOc1cc(C)c(P([C]2[CH][CH][CH][C]2[C@@H](C)OC(C)=O)c2cc(C)c(OC)c(C)c2)cc1C
InChIInChI=1S/C27H32O4P/c1-16-15-26(17(2)14-24(16)29-7)32(22-12-18(3)27(30-8)19(4)13-22)25-11-9-10-23(25)20(5)31-21(6)28/h9-15,20H,1-8H3/t20-,32?/m1/s1
InChIKeyKJLPVQUXCQBBRP-FTHRPBJHSA-N
XLogP5.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134899677?
The IUPAC name of CID 134899677 (CID 134899677) is not available.
What is the SMILES notation for CID 134899677?
The canonical SMILES for CID 134899677 is COc1cc(C)c(P([C]2[CH][CH][CH][C]2[C@@H](C)OC(C)=O)c2cc(C)c(OC)c(C)c2)cc1C.
What is the InChIKey of CID 134899677?
The InChIKey is KJLPVQUXCQBBRP-FTHRPBJHSA-N. The full InChI is InChI=1S/C27H32O4P/c1-16-15-26(17(2)14-24(16)29-7)32(22-12-18(3)27(30-8)19(4)13-22)25-11-9-10-23(25)20(5)31-21(6)28/h9-15,20H,1-8H3/t20-,32?/m1/s1.
What are the key properties of CID 134899677?
CID 134899677 has a molecular weight of 451.52 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134899677 is sourced from PubChem (CID 134899677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).