(4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol

C21H34O7 — CID 143015472

IUPAC(4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol
SMILESCC[C@H]1/C=C\C(O)[C@@H](O)[C@@H](O)C/C=C/[C@H]2CC(OC)=CC(O)C2C(O)O[C@H]1C
InChIInChI=1S/C21H34O7/c1-4-13-8-9-17(23)20(25)16(22)7-5-6-14-10-15(27-3)11-18(24)19(14)21(26)28-12(13)2/h5-6,8-9,11-14,16-26H,4,7,10H2,1-3H3/b6-5+,9-8-/t12-,13-,14-,16-,17?,18?,19?,20-,21?/m0/s1
InChIKeyBQYRWUWZZJJJNX-JROMJMPRSA-N
MW398.50 g/mol
LogP0.86
Rot. Bonds2

About (4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol

(4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol (PubChem CID 143015472) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is (4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol.

Molecular Properties

Compound Name(4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol
PubChem CID143015472
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name(4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol
SMILESCC[C@H]1/C=C\C(O)[C@@H](O)[C@@H](O)C/C=C/[C@H]2CC(OC)=CC(O)C2C(O)O[C@H]1C
InChIInChI=1S/C21H34O7/c1-4-13-8-9-17(23)20(25)16(22)7-5-6-14-10-15(27-3)11-18(24)19(14)21(26)28-12(13)2/h5-6,8-9,11-14,16-26H,4,7,10H2,1-3H3/b6-5+,9-8-/t12-,13-,14-,16-,17?,18?,19?,20-,21?/m0/s1
InChIKeyBQYRWUWZZJJJNX-JROMJMPRSA-N
XLogP0.86
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol?
The IUPAC name of (4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol (CID 143015472) is (4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol.
What is the SMILES notation for (4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol?
The canonical SMILES for (4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol is CC[C@H]1/C=C\C(O)[C@@H](O)[C@@H](O)C/C=C/[C@H]2CC(OC)=CC(O)C2C(O)O[C@H]1C.
What is the InChIKey of (4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol?
The InChIKey is BQYRWUWZZJJJNX-JROMJMPRSA-N. The full InChI is InChI=1S/C21H34O7/c1-4-13-8-9-17(23)20(25)16(22)7-5-6-14-10-15(27-3)11-18(24)19(14)21(26)28-12(13)2/h5-6,8-9,11-14,16-26H,4,7,10H2,1-3H3/b6-5+,9-8-/t12-,13-,14-,16-,17?,18?,19?,20-,21?/m0/s1.
What are the key properties of (4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol?
(4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol has a molecular weight of 398.50 g/mol, XLogP of 0.86, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6Z,9S,10S,12E,14R)-5-ethyl-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-6,12,16-triene-2,8,9,10,18-pentol is sourced from PubChem (CID 143015472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).