(6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate

C23H32O5 — CID 90466944

IUPAC(6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate
SMILESCCCC(=O)OC1C=C(C=O)CCC2C3CCC(=O)CC3C(C)(C)CC12C=O
InChIInChI=1S/C23H32O5/c1-4-5-21(27)28-20-10-15(12-24)6-9-18-17-8-7-16(26)11-19(17)22(2,3)13-23(18,20)14-25/h10,12,14,17-20H,4-9,11,13H2,1-3H3
InChIKeyYAZWDQKQPBWTCG-UHFFFAOYSA-N
MW388.50 g/mol
LogP3.83
Rot. Bonds5

About (6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate

(6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate (PubChem CID 90466944) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is (6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate.

Molecular Properties

Compound Name(6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate
PubChem CID90466944
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name(6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate
SMILESCCCC(=O)OC1C=C(C=O)CCC2C3CCC(=O)CC3C(C)(C)CC12C=O
InChIInChI=1S/C23H32O5/c1-4-5-21(27)28-20-10-15(12-24)6-9-18-17-8-7-16(26)11-19(17)22(2,3)13-23(18,20)14-25/h10,12,14,17-20H,4-9,11,13H2,1-3H3
InChIKeyYAZWDQKQPBWTCG-UHFFFAOYSA-N
XLogP3.83
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate?
The IUPAC name of (6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate (CID 90466944) is (6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate.
What is the SMILES notation for (6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate?
The canonical SMILES for (6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate is CCCC(=O)OC1C=C(C=O)CCC2C3CCC(=O)CC3C(C)(C)CC12C=O.
What is the InChIKey of (6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate?
The InChIKey is YAZWDQKQPBWTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5/c1-4-5-21(27)28-20-10-15(12-24)6-9-18-17-8-7-16(26)11-19(17)22(2,3)13-23(18,20)14-25/h10,12,14,17-20H,4-9,11,13H2,1-3H3.
What are the key properties of (6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate?
(6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate has a molecular weight of 388.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate is sourced from PubChem (CID 90466944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).