(6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one

C17H14O6 — CID 11045244

IUPAC(6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one
SMILESCOC1=C2OC(=O)c3ccc4cc(OC)cc(c4c32)O[C@@H]1OC
InChIInChI=1S/C17H14O6/c1-19-9-6-8-4-5-10-13-12(8)11(7-9)22-17(21-3)15(20-2)14(13)23-16(10)18/h4-7,17H,1-3H3/t17-/m0/s1
InChIKeyFBIOTKKGJNFUMI-KRWDZBQOSA-N
MW314.29 g/mol
LogP2.70
Rot. Bonds3

About (6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one

(6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one (PubChem CID 11045244) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is (6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one.

Molecular Properties

Compound Name(6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one
PubChem CID11045244
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name(6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one
SMILESCOC1=C2OC(=O)c3ccc4cc(OC)cc(c4c32)O[C@@H]1OC
InChIInChI=1S/C17H14O6/c1-19-9-6-8-4-5-10-13-12(8)11(7-9)22-17(21-3)15(20-2)14(13)23-16(10)18/h4-7,17H,1-3H3/t17-/m0/s1
InChIKeyFBIOTKKGJNFUMI-KRWDZBQOSA-N
XLogP2.70
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one?
The IUPAC name of (6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one (CID 11045244) is (6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one.
What is the SMILES notation for (6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one?
The canonical SMILES for (6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one is COC1=C2OC(=O)c3ccc4cc(OC)cc(c4c32)O[C@@H]1OC.
What is the InChIKey of (6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one?
The InChIKey is FBIOTKKGJNFUMI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14O6/c1-19-9-6-8-4-5-10-13-12(8)11(7-9)22-17(21-3)15(20-2)14(13)23-16(10)18/h4-7,17H,1-3H3/t17-/m0/s1.
What are the key properties of (6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one?
(6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one has a molecular weight of 314.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5,6,10-trimethoxy-3,7-dioxatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),4,8(16),9,11,13-hexaen-2-one is sourced from PubChem (CID 11045244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).