methyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate

C17H22O6 — CID 59053112

IUPACmethyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate
SMILESCOC(=O)CC(O)[C@]12C(=O)C=C(C)C[C@H]1C[C@@H]1OC(=O)CC[C@@H]12
InChIInChI=1S/C17H22O6/c1-9-5-10-7-12-11(3-4-15(20)23-12)17(10,13(18)6-9)14(19)8-16(21)22-2/h6,10-12,14,19H,3-5,7-8H2,1-2H3/t10-,11-,12-,14?,17+/m0/s1
InChIKeyYNNJNWCMXGVBIR-BLRPURFHSA-N
MW322.36 g/mol
LogP1.16
Rot. Bonds3

About methyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate

methyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate (PubChem CID 59053112) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate
PubChem CID59053112
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Namemethyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate
SMILESCOC(=O)CC(O)[C@]12C(=O)C=C(C)C[C@H]1C[C@@H]1OC(=O)CC[C@@H]12
InChIInChI=1S/C17H22O6/c1-9-5-10-7-12-11(3-4-15(20)23-12)17(10,13(18)6-9)14(19)8-16(21)22-2/h6,10-12,14,19H,3-5,7-8H2,1-2H3/t10-,11-,12-,14?,17+/m0/s1
InChIKeyYNNJNWCMXGVBIR-BLRPURFHSA-N
XLogP1.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate?
The IUPAC name of methyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate (CID 59053112) is methyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate.
What is the SMILES notation for methyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate?
The canonical SMILES for methyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate is COC(=O)CC(O)[C@]12C(=O)C=C(C)C[C@H]1C[C@@H]1OC(=O)CC[C@@H]12.
What is the InChIKey of methyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate?
The InChIKey is YNNJNWCMXGVBIR-BLRPURFHSA-N. The full InChI is InChI=1S/C17H22O6/c1-9-5-10-7-12-11(3-4-15(20)23-12)17(10,13(18)6-9)14(19)8-16(21)22-2/h6,10-12,14,19H,3-5,7-8H2,1-2H3/t10-,11-,12-,14?,17+/m0/s1.
What are the key properties of methyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate?
methyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate has a molecular weight of 322.36 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate is sourced from PubChem (CID 59053112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).