(1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate

C15H19O4- — CID 90659185

IUPAC(1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate
SMILESC[C@@H]1OC(=O)C[C@H]2C(C(=O)[O-])=CC3CC(C)(C)C[C@]312
InChIInChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9?,11-,15+/m0/s1
InChIKeyZMLAXRVFMBEJIF-XNJYERNQSA-M
MW263.31 g/mol
LogP1.05
Rot. Bonds1

About (1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate

(1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate (PubChem CID 90659185) has the molecular formula C15H19O4- and a molecular weight of 263.31 g/mol. Its IUPAC name is (1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate.

Molecular Properties

Compound Name(1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate
PubChem CID90659185
Molecular FormulaC15H19O4-
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name(1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate
SMILESC[C@@H]1OC(=O)C[C@H]2C(C(=O)[O-])=CC3CC(C)(C)C[C@]312
InChIInChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9?,11-,15+/m0/s1
InChIKeyZMLAXRVFMBEJIF-XNJYERNQSA-M
XLogP1.05
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate
CID 11973316
neopentalenolactone E
CID 90657849
neopentalenolactone F
CID 90658434
Neopentalenolactone D
CID 70679127
pentalenolactone D(1-)
CID 26195264
pentalenolactone E(1-)
CID 70679014
neopentalenolactone D(1-)
CID 70679217
Neopentalenolactone
CID 90658351
methyl (1R,3R,4S,7R,10S,11R)-3-[(E)-but-2-en-2-yl]-4,6,10,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate
CID 138964139
(4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid
CID 90657850
(1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid
CID 90658435
(1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylic acid
CID 90659186

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate?
The IUPAC name of (1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate (CID 90659185) is (1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate.
What is the SMILES notation for (1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate?
The canonical SMILES for (1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate is C[C@@H]1OC(=O)C[C@H]2C(C(=O)[O-])=CC3CC(C)(C)C[C@]312.
What is the InChIKey of (1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate?
The InChIKey is ZMLAXRVFMBEJIF-XNJYERNQSA-M. The full InChI is InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9?,11-,15+/m0/s1.
What are the key properties of (1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate?
(1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate has a molecular weight of 263.31 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate is sourced from PubChem (CID 90659185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).