(1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione

C21H34O7 — CID 139589008

IUPAC(1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione
SMILESCC[C@@H]1OC(=O)[C@@H](C)C(=O)[C@]2(O)CO[C@](OC)(C[C@H](C)C/C(C)=C/[C@@]1(C)O)C2
InChIInChI=1S/C21H34O7/c1-7-16-19(5,24)9-13(2)8-14(3)10-21(26-6)11-20(25,12-27-21)17(22)15(4)18(23)28-16/h9,14-16,24-25H,7-8,10-12H2,1-6H3/b13-9+/t14-,15+,16+,19-,20-,21-/m1/s1
InChIKeyJLVZVGQWWZKQQV-VNTKHWCJSA-N
MW398.50 g/mol
LogP2.13
Rot. Bonds2

About (1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione

(1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione (PubChem CID 139589008) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is (1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione.

Molecular Properties

Compound Name(1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione
PubChem CID139589008
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name(1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione
SMILESCC[C@@H]1OC(=O)[C@@H](C)C(=O)[C@]2(O)CO[C@](OC)(C[C@H](C)C/C(C)=C/[C@@]1(C)O)C2
InChIInChI=1S/C21H34O7/c1-7-16-19(5,24)9-13(2)8-14(3)10-21(26-6)11-20(25,12-27-21)17(22)15(4)18(23)28-16/h9,14-16,24-25H,7-8,10-12H2,1-6H3/b13-9+/t14-,15+,16+,19-,20-,21-/m1/s1
InChIKeyJLVZVGQWWZKQQV-VNTKHWCJSA-N
XLogP2.13
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione?
The IUPAC name of (1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione (CID 139589008) is (1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione.
What is the SMILES notation for (1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione?
The canonical SMILES for (1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione is CC[C@@H]1OC(=O)[C@@H](C)C(=O)[C@]2(O)CO[C@](OC)(C[C@H](C)C/C(C)=C/[C@@]1(C)O)C2.
What is the InChIKey of (1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione?
The InChIKey is JLVZVGQWWZKQQV-VNTKHWCJSA-N. The full InChI is InChI=1S/C21H34O7/c1-7-16-19(5,24)9-13(2)8-14(3)10-21(26-6)11-20(25,12-27-21)17(22)15(4)18(23)28-16/h9,14-16,24-25H,7-8,10-12H2,1-6H3/b13-9+/t14-,15+,16+,19-,20-,21-/m1/s1.
What are the key properties of (1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione?
(1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione has a molecular weight of 398.50 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,7R,8E,11R,13R)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione is sourced from PubChem (CID 139589008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).