(1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione

C20H26O8 — CID 162810936

IUPAC(1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione
SMILESC/C=C1/C(=O)O[C@]2(C)C[C@@H]3OC(=O)[C@H](COC)[C@]34O[C@]12CC[C@@](C)(O)CC4=O
InChIInChI=1S/C20H26O8/c1-5-11-16(23)27-18(3)9-14-20(12(10-25-4)15(22)26-14)13(21)8-17(2,24)6-7-19(11,18)28-20/h5,12,14,24H,6-10H2,1-4H3/b11-5-/t12-,14-,17+,18+,19+,20+/m0/s1
InChIKeyQVGLHAFVKXAJTP-TVCFHZJYSA-N
MW394.42 g/mol
LogP0.84
Rot. Bonds2

About (1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione

(1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione (PubChem CID 162810936) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is (1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione.

Molecular Properties

Compound Name(1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione
PubChem CID162810936
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name(1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione
SMILESC/C=C1/C(=O)O[C@]2(C)C[C@@H]3OC(=O)[C@H](COC)[C@]34O[C@]12CC[C@@](C)(O)CC4=O
InChIInChI=1S/C20H26O8/c1-5-11-16(23)27-18(3)9-14-20(12(10-25-4)15(22)26-14)13(21)8-17(2,24)6-7-19(11,18)28-20/h5,12,14,24H,6-10H2,1-4H3/b11-5-/t12-,14-,17+,18+,19+,20+/m0/s1
InChIKeyQVGLHAFVKXAJTP-TVCFHZJYSA-N
XLogP0.84
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione?
The IUPAC name of (1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione (CID 162810936) is (1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione.
What is the SMILES notation for (1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione?
The canonical SMILES for (1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione is C/C=C1/C(=O)O[C@]2(C)C[C@@H]3OC(=O)[C@H](COC)[C@]34O[C@]12CC[C@@](C)(O)CC4=O.
What is the InChIKey of (1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione?
The InChIKey is QVGLHAFVKXAJTP-TVCFHZJYSA-N. The full InChI is InChI=1S/C20H26O8/c1-5-11-16(23)27-18(3)9-14-20(12(10-25-4)15(22)26-14)13(21)8-17(2,24)6-7-19(11,18)28-20/h5,12,14,24H,6-10H2,1-4H3/b11-5-/t12-,14-,17+,18+,19+,20+/m0/s1.
What are the key properties of (1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione?
(1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione has a molecular weight of 394.42 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,5R,7S,10R,11S,14R)-2-ethylidene-14-hydroxy-10-(methoxymethyl)-5,14-dimethyl-4,8,17-trioxatetracyclo[9.5.1.01,5.07,11]heptadecane-3,9,12-trione is sourced from PubChem (CID 162810936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).