(1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H28O5 — CID 46885884

IUPAC(1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@@H]2O[C@@H]1[C@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C24H28O5/c1-12-10-15(25)20-23(2,3)8-5-9-24(20,4)14(12)7-6-13-11-16-17-18(19(13)28-16)22(27)29-21(17)26/h6-7,10-11,14,16-20H,5,8-9H2,1-4H3/b7-6+/t14-,16-,17-,18-,19-,20-,24+/m0/s1
InChIKeyWKGJKGLZMOYISD-WHDUIXCXSA-N
MW396.48 g/mol
LogP3.54
Rot. Bonds2

About (1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 46885884) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is (1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID46885884
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name(1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@@H]2O[C@@H]1[C@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C24H28O5/c1-12-10-15(25)20-23(2,3)8-5-9-24(20,4)14(12)7-6-13-11-16-17-18(19(13)28-16)22(27)29-21(17)26/h6-7,10-11,14,16-20H,5,8-9H2,1-4H3/b7-6+/t14-,16-,17-,18-,19-,20-,24+/m0/s1
InChIKeyWKGJKGLZMOYISD-WHDUIXCXSA-N
XLogP3.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 46885884) is (1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@@H]2O[C@@H]1[C@H]1C(=O)OC(=O)[C@H]12.
What is the InChIKey of (1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is WKGJKGLZMOYISD-WHDUIXCXSA-N. The full InChI is InChI=1S/C24H28O5/c1-12-10-15(25)20-23(2,3)8-5-9-24(20,4)14(12)7-6-13-11-16-17-18(19(13)28-16)22(27)29-21(17)26/h6-7,10-11,14,16-20H,5,8-9H2,1-4H3/b7-6+/t14-,16-,17-,18-,19-,20-,24+/m0/s1.
What are the key properties of (1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 396.48 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-8-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 46885884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).