(2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal

C19H28O3 — CID 11738264

IUPAC(2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal
SMILESCC1=C[C@@H]2[C@H]3C[C@@H](C[C@@H]2[C@H]([C@H](C=O)C(C)C)C1)OC(=O)[C@H]3C
InChIInChI=1S/C19H28O3/c1-10(2)18(9-20)16-6-11(3)5-15-14-7-13(8-17(15)16)22-19(21)12(14)4/h5,9-10,12-18H,6-8H2,1-4H3/t12-,13-,14-,15+,16+,17-,18+/m0/s1
InChIKeyBWAUAQUOJFILKB-FPMLTQPBSA-N
MW304.43 g/mol
LogP3.63
Rot. Bonds3

About (2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal

(2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal (PubChem CID 11738264) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal.

Molecular Properties

Compound Name(2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal
PubChem CID11738264
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal
SMILESCC1=C[C@@H]2[C@H]3C[C@@H](C[C@@H]2[C@H]([C@H](C=O)C(C)C)C1)OC(=O)[C@H]3C
InChIInChI=1S/C19H28O3/c1-10(2)18(9-20)16-6-11(3)5-15-14-7-13(8-17(15)16)22-19(21)12(14)4/h5,9-10,12-18H,6-8H2,1-4H3/t12-,13-,14-,15+,16+,17-,18+/m0/s1
InChIKeyBWAUAQUOJFILKB-FPMLTQPBSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal with MolForge

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Related Compounds

(1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one
CID 11247185
(1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one
CID 102215048
5,8-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162945492
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
(2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid
CID 11189722
(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 131067489
2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid
CID 44633377
(2S,4S,5E,8S,9S)-4,8-dihydroxy-2,6-dimethyl-9-propan-2-ylcyclodec-5-en-1-one
CID 102066677
(1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid
CID 139590235
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(3S,3aS,6Z,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 102025722
(3R,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14164874

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal?
The IUPAC name of (2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal (CID 11738264) is (2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal.
What is the SMILES notation for (2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal?
The canonical SMILES for (2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal is CC1=C[C@@H]2[C@H]3C[C@@H](C[C@@H]2[C@H]([C@H](C=O)C(C)C)C1)OC(=O)[C@H]3C.
What is the InChIKey of (2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal?
The InChIKey is BWAUAQUOJFILKB-FPMLTQPBSA-N. The full InChI is InChI=1S/C19H28O3/c1-10(2)18(9-20)16-6-11(3)5-15-14-7-13(8-17(15)16)22-19(21)12(14)4/h5,9-10,12-18H,6-8H2,1-4H3/t12-,13-,14-,15+,16+,17-,18+/m0/s1.
What are the key properties of (2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal?
(2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal has a molecular weight of 304.43 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,2S,6R,7R,9R,12S)-4,12-dimethyl-11-oxo-10-oxatricyclo[7.3.1.02,7]tridec-3-en-6-yl]-3-methylbutanal is sourced from PubChem (CID 11738264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).