methyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate

C18H26O7 — CID 102527610

IUPACmethyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate
SMILESCOCOC1=C(C(=O)OC)[C@@]2(C)C(=O)C[C@H](C3(C)OCCO3)C[C@H]2C1
InChIInChI=1S/C18H26O7/c1-17-11(8-13(23-10-21-3)15(17)16(20)22-4)7-12(9-14(17)19)18(2)24-5-6-25-18/h11-12H,5-10H2,1-4H3/t11-,12+,17+/m0/s1
InChIKeyZTVUQHZNKKUHQY-XWCIJXRUSA-N
MW354.40 g/mol
LogP1.80
Rot. Bonds5

About methyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate

methyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate (PubChem CID 102527610) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate
PubChem CID102527610
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Namemethyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate
SMILESCOCOC1=C(C(=O)OC)[C@@]2(C)C(=O)C[C@H](C3(C)OCCO3)C[C@H]2C1
InChIInChI=1S/C18H26O7/c1-17-11(8-13(23-10-21-3)15(17)16(20)22-4)7-12(9-14(17)19)18(2)24-5-6-25-18/h11-12H,5-10H2,1-4H3/t11-,12+,17+/m0/s1
InChIKeyZTVUQHZNKKUHQY-XWCIJXRUSA-N
XLogP1.80
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate?
The IUPAC name of methyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate (CID 102527610) is methyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate.
What is the SMILES notation for methyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate?
The canonical SMILES for methyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate is COCOC1=C(C(=O)OC)[C@@]2(C)C(=O)C[C@H](C3(C)OCCO3)C[C@H]2C1.
What is the InChIKey of methyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate?
The InChIKey is ZTVUQHZNKKUHQY-XWCIJXRUSA-N. The full InChI is InChI=1S/C18H26O7/c1-17-11(8-13(23-10-21-3)15(17)16(20)22-4)7-12(9-14(17)19)18(2)24-5-6-25-18/h11-12H,5-10H2,1-4H3/t11-,12+,17+/m0/s1.
What are the key properties of methyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate?
methyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,5R,7aS)-2-(methoxymethoxy)-7a-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-7-oxo-3a,4,5,6-tetrahydro-3H-indene-1-carboxylate is sourced from PubChem (CID 102527610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).