(9S,11R,12R,14S)-9,11,12,14-tetraacetyltricyclo[6.3.3.01,8]tetradec-4-ene-10,13-dione

C22H26O6 — CID 124536785

IUPAC(9S,11R,12R,14S)-9,11,12,14-tetraacetyltricyclo[6.3.3.01,8]tetradec-4-ene-10,13-dione
SMILESCC(=O)[C@@H]1C(=O)[C@H](C(C)=O)C23CCC=CCCC12[C@H](C(C)=O)C(=O)[C@@H]3C(C)=O
InChIInChI=1S/C22H26O6/c1-11(23)15-19(27)16(12(2)24)22-10-8-6-5-7-9-21(15,22)17(13(3)25)20(28)18(22)14(4)26/h5-6,15-18H,7-10H2,1-4H3/t15-,16+,17-,18+,21?,22?
InChIKeyCHAWFIIGGKYFMF-SHFBKJGYSA-N
MW386.44 g/mol
LogP2.08
Rot. Bonds4

About (9S,11R,12R,14S)-9,11,12,14-tetraacetyltricyclo[6.3.3.01,8]tetradec-4-ene-10,13-dione

(9S,11R,12R,14S)-9,11,12,14-tetraacetyltricyclo[6.3.3.01,8]tetradec-4-ene-10,13-dione (PubChem CID 124536785) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (9S,11R,12R,14S)-9,11,12,14-tetraacetyltricyclo[6.3.3.01,8]tetradec-4-ene-10,13-dione.

Molecular Properties

Compound Name(9S,11R,12R,14S)-9,11,12,14-tetraacetyltricyclo[6.3.3.01,8]tetradec-4-ene-10,13-dione
PubChem CID124536785
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(9S,11R,12R,14S)-9,11,12,14-tetraacetyltricyclo[6.3.3.01,8]tetradec-4-ene-10,13-dione
SMILESCC(=O)[C@@H]1C(=O)[C@H](C(C)=O)C23CCC=CCCC12[C@H](C(C)=O)C(=O)[C@@H]3C(C)=O
InChIInChI=1S/C22H26O6/c1-11(23)15-19(27)16(12(2)24)22-10-8-6-5-7-9-21(15,22)17(13(3)25)20(28)18(22)14(4)26/h5-6,15-18H,7-10H2,1-4H3/t15-,16+,17-,18+,21?,22?
InChIKeyCHAWFIIGGKYFMF-SHFBKJGYSA-N
XLogP2.08
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S,11R,12R,14S)-9,11,12,14-tetraacetyltricyclo[6.3.3.01,8]tetradec-4-ene-10,13-dione?
The IUPAC name of (9S,11R,12R,14S)-9,11,12,14-tetraacetyltricyclo[6.3.3.01,8]tetradec-4-ene-10,13-dione (CID 124536785) is (9S,11R,12R,14S)-9,11,12,14-tetraacetyltricyclo[6.3.3.01,8]tetradec-4-ene-10,13-dione.
What is the SMILES notation for (9S,11R,12R,14S)-9,11,12,14-tetraacetyltricyclo[6.3.3.01,8]tetradec-4-ene-10,13-dione?
The canonical SMILES for (9S,11R,12R,14S)-9,11,12,14-tetraacetyltricyclo[6.3.3.01,8]tetradec-4-ene-10,13-dione is CC(=O)[C@@H]1C(=O)[C@H](C(C)=O)C23CCC=CCCC12[C@H](C(C)=O)C(=O)[C@@H]3C(C)=O.
What is the InChIKey of (9S,11R,12R,14S)-9,11,12,14-tetraacetyltricyclo[6.3.3.01,8]tetradec-4-ene-10,13-dione?
The InChIKey is CHAWFIIGGKYFMF-SHFBKJGYSA-N. The full InChI is InChI=1S/C22H26O6/c1-11(23)15-19(27)16(12(2)24)22-10-8-6-5-7-9-21(15,22)17(13(3)25)20(28)18(22)14(4)26/h5-6,15-18H,7-10H2,1-4H3/t15-,16+,17-,18+,21?,22?.
What are the key properties of (9S,11R,12R,14S)-9,11,12,14-tetraacetyltricyclo[6.3.3.01,8]tetradec-4-ene-10,13-dione?
(9S,11R,12R,14S)-9,11,12,14-tetraacetyltricyclo[6.3.3.01,8]tetradec-4-ene-10,13-dione has a molecular weight of 386.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11R,12R,14S)-9,11,12,14-tetraacetyltricyclo[6.3.3.01,8]tetradec-4-ene-10,13-dione is sourced from PubChem (CID 124536785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).