(7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione

C18H20O8 — CID 166062700

IUPAC(7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione
SMILESC#CCOC1C(=O)OC2OC(=O)C34CC(=O)O[C@H]3C[C@@](O)(C(C)(C)C)C214
InChIInChI=1S/C18H20O8/c1-5-6-23-11-12(20)25-14-18(11)16(13(21)26-14)8-10(19)24-9(16)7-17(18,22)15(2,3)4/h1,9,11,14,22H,6-8H2,2-4H3/t9-,11?,14?,16?,17+,18?/m0/s1
InChIKeyLBGUYLIOMPSWEI-XFVSKPCPSA-N
MW364.35 g/mol
LogP-0.09
Rot. Bonds2

About (7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione

(7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione (PubChem CID 166062700) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is (7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione.

Molecular Properties

Compound Name(7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione
PubChem CID166062700
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name(7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione
SMILESC#CCOC1C(=O)OC2OC(=O)C34CC(=O)O[C@H]3C[C@@](O)(C(C)(C)C)C214
InChIInChI=1S/C18H20O8/c1-5-6-23-11-12(20)25-14-18(11)16(13(21)26-14)8-10(19)24-9(16)7-17(18,22)15(2,3)4/h1,9,11,14,22H,6-8H2,2-4H3/t9-,11?,14?,16?,17+,18?/m0/s1
InChIKeyLBGUYLIOMPSWEI-XFVSKPCPSA-N
XLogP-0.09
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione?
The IUPAC name of (7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione (CID 166062700) is (7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione.
What is the SMILES notation for (7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione?
The canonical SMILES for (7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione is C#CCOC1C(=O)OC2OC(=O)C34CC(=O)O[C@H]3C[C@@](O)(C(C)(C)C)C214.
What is the InChIKey of (7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione?
The InChIKey is LBGUYLIOMPSWEI-XFVSKPCPSA-N. The full InChI is InChI=1S/C18H20O8/c1-5-6-23-11-12(20)25-14-18(11)16(13(21)26-14)8-10(19)24-9(16)7-17(18,22)15(2,3)4/h1,9,11,14,22H,6-8H2,2-4H3/t9-,11?,14?,16?,17+,18?/m0/s1.
What are the key properties of (7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione?
(7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione has a molecular weight of 364.35 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9R,11S)-9-tert-butyl-9-hydroxy-7-prop-2-ynoxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione is sourced from PubChem (CID 166062700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).