methyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate

C16H24O7 — CID 56776380

IUPACmethyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-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)(CO)C2C1O
InChIInChI=1S/C16H24O7/c1-8(14(21)23-3)11-9(18)6-15(2)10(19)4-5-16(22,7-17)13(15)12(11)20/h9,11-13,17-18,20,22H,1,4-7H2,2-3H3
InChIKeyIBNYGHYDOSWFHJ-UHFFFAOYSA-N
MW328.36 g/mol
LogP-0.83
Rot. Bonds3

About methyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate

methyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate (PubChem CID 56776380) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
PubChem CID56776380
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Namemethyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-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)(CO)C2C1O
InChIInChI=1S/C16H24O7/c1-8(14(21)23-3)11-9(18)6-15(2)10(19)4-5-16(22,7-17)13(15)12(11)20/h9,11-13,17-18,20,22H,1,4-7H2,2-3H3
InChIKeyIBNYGHYDOSWFHJ-UHFFFAOYSA-N
XLogP-0.83
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate (CID 56776380) is methyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-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)(CO)C2C1O.
What is the InChIKey of methyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate?
The InChIKey is IBNYGHYDOSWFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O7/c1-8(14(21)23-3)11-9(18)6-15(2)10(19)4-5-16(22,7-17)13(15)12(11)20/h9,11-13,17-18,20,22H,1,4-7H2,2-3H3.
What are the key properties of methyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate?
methyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate has a molecular weight of 328.36 g/mol, XLogP of -0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3,8-trihydroxy-8-(hydroxymethyl)-4a-methyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 56776380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).