CID 54514194

C27H38O6 — CID 54514194

IUPAC—
SMILESCCOC(=O)C=C[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3
InChIInChI=1S/C27H38O6/c1-3-29-23(28)8-10-25-12-13-26(30-14-15-31-26)18-19(25)4-5-20-21-7-11-27(32-16-17-33-27)24(21,2)9-6-22(20)25/h4,8,10,20-22H,3,5-7,9,11-18H2,1-2H3/t20-,21-,22-,24-,25-/m0/s1
InChIKeyYLGHSLWFTUSCIK-YNFQPMOCSA-N
MW458.60 g/mol
LogP4.53
Rot. Bonds3

About CID 54514194

CID 54514194 (PubChem CID 54514194) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol.

Molecular Properties

Compound NameCID 54514194
PubChem CID54514194
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name—
SMILESCCOC(=O)C=C[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3
InChIInChI=1S/C27H38O6/c1-3-29-23(28)8-10-25-12-13-26(30-14-15-31-26)18-19(25)4-5-20-21-7-11-27(32-16-17-33-27)24(21,2)9-6-22(20)25/h4,8,10,20-22H,3,5-7,9,11-18H2,1-2H3/t20-,21-,22-,24-,25-/m0/s1
InChIKeyYLGHSLWFTUSCIK-YNFQPMOCSA-N
XLogP4.53
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 54514194?
The IUPAC name of CID 54514194 (CID 54514194) is not available.
What is the SMILES notation for CID 54514194?
The canonical SMILES for CID 54514194 is CCOC(=O)C=C[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3.
What is the InChIKey of CID 54514194?
The InChIKey is YLGHSLWFTUSCIK-YNFQPMOCSA-N. The full InChI is InChI=1S/C27H38O6/c1-3-29-23(28)8-10-25-12-13-26(30-14-15-31-26)18-19(25)4-5-20-21-7-11-27(32-16-17-33-27)24(21,2)9-6-22(20)25/h4,8,10,20-22H,3,5-7,9,11-18H2,1-2H3/t20-,21-,22-,24-,25-/m0/s1.
What are the key properties of CID 54514194?
CID 54514194 has a molecular weight of 458.60 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54514194 is sourced from PubChem (CID 54514194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).