2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one

C22H30O5 — CID 123929655

IUPAC2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one
SMILESCC1=CC(OC=C2C(O)OC34CCC5C(C)(C)CCCC5(C)C23C4)OC1=O
InChIInChI=1S/C22H30O5/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/h10-11,15-16,18,24H,5-9,12H2,1-4H3
InChIKeyPYHGPFSTGWLTFI-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.82
Rot. Bonds2

About 2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one

2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one (PubChem CID 123929655) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one
PubChem CID123929655
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one
SMILESCC1=CC(OC=C2C(O)OC34CCC5C(C)(C)CCCC5(C)C23C4)OC1=O
InChIInChI=1S/C22H30O5/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/h10-11,15-16,18,24H,5-9,12H2,1-4H3
InChIKeyPYHGPFSTGWLTFI-UHFFFAOYSA-N
XLogP3.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one with MolForge

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Related Compounds

(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
(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid
CID 130364172
(3E,3aS,5R,8aS,8bR)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,5,6,7,8a,8b-hexahydroindeno[1,2-b]furan-2-one
CID 101036906
(1Z,3aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1-[[(2S)-4-methyl-5-methylidene-2H-furan-2-yl]oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one
CID 118406301
(1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one
CID 118406298
(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 5281396
(3Z,3aR,8aS,8bS)-8a-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-5,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2-one
CID 154496131
(3aR,8aS,8bS)-8a-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-5,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2-one
CID 162962620
(3E,3aS,4R,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 10545535
(3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one
CID 143118726
(2R)-2-[(E)-[(3aS,6aS)-4,5-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydropentalen-1-ylidene]methoxy]-4-methyl-2H-furan-5-one
CID 157101567
4-methyl-2-[(2-oxo-4-phenyloxolan-3-ylidene)methoxy]-2H-furan-5-one
CID 71966699

Frequently Asked Questions

What is the IUPAC name of 2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one?
The IUPAC name of 2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one (CID 123929655) is 2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one.
What is the SMILES notation for 2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one?
The canonical SMILES for 2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one is CC1=CC(OC=C2C(O)OC34CCC5C(C)(C)CCCC5(C)C23C4)OC1=O.
What is the InChIKey of 2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one?
The InChIKey is PYHGPFSTGWLTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/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/h10-11,15-16,18,24H,5-9,12H2,1-4H3.
What are the key properties of 2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one?
2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one has a molecular weight of 374.48 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 123929655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).