CID 87709992

C25H36O5 — CID 87709992

IUPAC—
SMILESC[C@]12CCC3(CC1/C(=C/C=O)CC1C2CC[C@@]2(C)C1CCC21OCCO1)OCCO3
InChIInChI=1S/C25H36O5/c1-22-8-9-24(27-11-12-28-24)16-21(22)17(5-10-26)15-18-19(22)3-6-23(2)20(18)4-7-25(23)29-13-14-30-25/h5,10,18-21H,3-4,6-9,11-16H2,1-2H3/b17-5+/t18?,19?,20?,21?,22-,23+/m1/s1
InChIKeyTYWIRRBYKMIEGD-CABBPTENSA-N
MW416.56 g/mol
LogP4.25
Rot. Bonds1

About CID 87709992

CID 87709992 (PubChem CID 87709992) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol.

Molecular Properties

Compound NameCID 87709992
PubChem CID87709992
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name—
SMILESC[C@]12CCC3(CC1/C(=C/C=O)CC1C2CC[C@@]2(C)C1CCC21OCCO1)OCCO3
InChIInChI=1S/C25H36O5/c1-22-8-9-24(27-11-12-28-24)16-21(22)17(5-10-26)15-18-19(22)3-6-23(2)20(18)4-7-25(23)29-13-14-30-25/h5,10,18-21H,3-4,6-9,11-16H2,1-2H3/b17-5+/t18?,19?,20?,21?,22-,23+/m1/s1
InChIKeyTYWIRRBYKMIEGD-CABBPTENSA-N
XLogP4.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 87709992?
The IUPAC name of CID 87709992 (CID 87709992) is not available.
What is the SMILES notation for CID 87709992?
The canonical SMILES for CID 87709992 is C[C@]12CCC3(CC1/C(=C/C=O)CC1C2CC[C@@]2(C)C1CCC21OCCO1)OCCO3.
What is the InChIKey of CID 87709992?
The InChIKey is TYWIRRBYKMIEGD-CABBPTENSA-N. The full InChI is InChI=1S/C25H36O5/c1-22-8-9-24(27-11-12-28-24)16-21(22)17(5-10-26)15-18-19(22)3-6-23(2)20(18)4-7-25(23)29-13-14-30-25/h5,10,18-21H,3-4,6-9,11-16H2,1-2H3/b17-5+/t18?,19?,20?,21?,22-,23+/m1/s1.
What are the key properties of CID 87709992?
CID 87709992 has a molecular weight of 416.56 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87709992 is sourced from PubChem (CID 87709992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).