methyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate

C15H20O6 — CID 138990080

IUPACmethyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1C(O)CC2(C)C(=O)CCC(=O)C2C1O
InChIInChI=1S/C15H20O6/c1-7(14(20)21-3)11-9(17)6-15(2)10(18)5-4-8(16)12(15)13(11)19/h9,11-13,17,19H,1,4-6H2,2-3H3
InChIKeyWRZUILQUANXIGL-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.01
Rot. Bonds2

About methyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate

methyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate (PubChem CID 138990080) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate
PubChem CID138990080
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namemethyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1C(O)CC2(C)C(=O)CCC(=O)C2C1O
InChIInChI=1S/C15H20O6/c1-7(14(20)21-3)11-9(17)6-15(2)10(18)5-4-8(16)12(15)13(11)19/h9,11-13,17,19H,1,4-6H2,2-3H3
InChIKeyWRZUILQUANXIGL-UHFFFAOYSA-N
XLogP0.01
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate?
The IUPAC name of methyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate (CID 138990080) is methyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate?
The canonical SMILES for methyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate is C=C(C(=O)OC)C1C(O)CC2(C)C(=O)CCC(=O)C2C1O.
What is the InChIKey of methyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate?
The InChIKey is WRZUILQUANXIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-7(14(20)21-3)11-9(17)6-15(2)10(18)5-4-8(16)12(15)13(11)19/h9,11-13,17,19H,1,4-6H2,2-3H3.
What are the key properties of methyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate?
methyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate has a molecular weight of 296.32 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 138990080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).