(1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one

C22H28O5 — CID 163663088

IUPAC(1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one
SMILESCC1=C[C@H](O/C=C2\C(=O)O[C@]34CCC5C(C)(C)CCC[C@]5(C)[C@@]23C4)OC1=O
InChIInChI=1S/C22H28O5/c1-13-10-16(26-17(13)23)25-11-14-18(24)27-21-9-6-15-19(2,3)7-5-8-20(15,4)22(14,21)12-21/h10-11,15-16H,5-9,12H2,1-4H3/b14-11+/t15?,16-,20+,21+,22-/m1/s1
InChIKeyIWBLNQWCNOSSNQ-ISLINBSYSA-N
MW372.46 g/mol
LogP4.03
Rot. Bonds2

About (1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one

(1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one (PubChem CID 163663088) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one.

Molecular Properties

Compound Name(1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one
PubChem CID163663088
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one
SMILESCC1=C[C@H](O/C=C2\C(=O)O[C@]34CCC5C(C)(C)CCC[C@]5(C)[C@@]23C4)OC1=O
InChIInChI=1S/C22H28O5/c1-13-10-16(26-17(13)23)25-11-14-18(24)27-21-9-6-15-19(2,3)7-5-8-20(15,4)22(14,21)12-21/h10-11,15-16H,5-9,12H2,1-4H3/b14-11+/t15?,16-,20+,21+,22-/m1/s1
InChIKeyIWBLNQWCNOSSNQ-ISLINBSYSA-N
XLogP4.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one?
The IUPAC name of (1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one (CID 163663088) is (1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one.
What is the SMILES notation for (1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one?
The canonical SMILES for (1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one is CC1=C[C@H](O/C=C2\C(=O)O[C@]34CCC5C(C)(C)CCC[C@]5(C)[C@@]23C4)OC1=O.
What is the InChIKey of (1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one?
The InChIKey is IWBLNQWCNOSSNQ-ISLINBSYSA-N. The full InChI is InChI=1S/C22H28O5/c1-13-10-16(26-17(13)23)25-11-14-18(24)27-21-9-6-15-19(2,3)7-5-8-20(15,4)22(14,21)12-21/h10-11,15-16H,5-9,12H2,1-4H3/b14-11+/t15?,16-,20+,21+,22-/m1/s1.
What are the key properties of (1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one?
(1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one has a molecular weight of 372.46 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one is sourced from PubChem (CID 163663088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).