(3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone

C18H20O8 — CID 102158861

IUPAC(3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone
SMILESCOCO[C@@H](C)[C@@H]1C2=CC[C@H]3C(=O)OC(=O)[C@H]3[C@H]2C[C@@H]2C(=O)OC(=O)[C@H]12
InChIInChI=1S/C18H20O8/c1-7(24-6-23-2)12-8-3-4-9-13(17(21)25-15(9)19)10(8)5-11-14(12)18(22)26-16(11)20/h3,7,9-14H,4-6H2,1-2H3/t7-,9+,10-,11-,12+,13+,14-/m0/s1
InChIKeyCWSIQHOPJLMCCP-VCBUAYSJSA-N
MW364.35 g/mol
LogP0.59
Rot. Bonds4

About (3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone

(3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone (PubChem CID 102158861) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is (3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone
PubChem CID102158861
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name(3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone
SMILESCOCO[C@@H](C)[C@@H]1C2=CC[C@H]3C(=O)OC(=O)[C@H]3[C@H]2C[C@@H]2C(=O)OC(=O)[C@H]12
InChIInChI=1S/C18H20O8/c1-7(24-6-23-2)12-8-3-4-9-13(17(21)25-15(9)19)10(8)5-11-14(12)18(22)26-16(11)20/h3,7,9-14H,4-6H2,1-2H3/t7-,9+,10-,11-,12+,13+,14-/m0/s1
InChIKeyCWSIQHOPJLMCCP-VCBUAYSJSA-N
XLogP0.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone?
The IUPAC name of (3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone (CID 102158861) is (3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone.
What is the SMILES notation for (3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone?
The canonical SMILES for (3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone is COCO[C@@H](C)[C@@H]1C2=CC[C@H]3C(=O)OC(=O)[C@H]3[C@H]2C[C@@H]2C(=O)OC(=O)[C@H]12.
What is the InChIKey of (3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone?
The InChIKey is CWSIQHOPJLMCCP-VCBUAYSJSA-N. The full InChI is InChI=1S/C18H20O8/c1-7(24-6-23-2)12-8-3-4-9-13(17(21)25-15(9)19)10(8)5-11-14(12)18(22)26-16(11)20/h3,7,9-14H,4-6H2,1-2H3/t7-,9+,10-,11-,12+,13+,14-/m0/s1.
What are the key properties of (3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone?
(3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone has a molecular weight of 364.35 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone is sourced from PubChem (CID 102158861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).