[(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate

C26H32O5 — CID 23824610

IUPAC[(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
SMILESC=C1CCC2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)C1COc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-8-9-21-18(14-19)7-11-24(28)31-21/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3/t20?,22?,23-,26+/m0/s1
InChIKeyXZLZIZZPHUSYDY-VJLZBEPXSA-N
MW424.54 g/mol
LogP5.51
Rot. Bonds4

About [(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate

[(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate (PubChem CID 23824610) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is [(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
PubChem CID23824610
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name[(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
SMILESC=C1CCC2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)C1COc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-8-9-21-18(14-19)7-11-24(28)31-21/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3/t20?,22?,23-,26+/m0/s1
InChIKeyXZLZIZZPHUSYDY-VJLZBEPXSA-N
XLogP5.51
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate?
The IUPAC name of [(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate (CID 23824610) is [(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate is C=C1CCC2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)C1COc1ccc2oc(=O)ccc2c1.
What is the InChIKey of [(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate?
The InChIKey is XZLZIZZPHUSYDY-VJLZBEPXSA-N. The full InChI is InChI=1S/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-8-9-21-18(14-19)7-11-24(28)31-21/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3/t20?,22?,23-,26+/m0/s1.
What are the key properties of [(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate?
[(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate has a molecular weight of 424.54 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate is sourced from PubChem (CID 23824610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).