(2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione

C24H38O6 — CID 71081970

IUPAC(2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione
SMILESCCC1C(C)C(=O)O[C@@]1(C)[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C[C@@]2(C)CC(C)C(O2)[C@@H]1C
InChIInChI=1S/C24H38O6/c1-9-17-14(4)22(27)30-24(17,8)20-16(6)19-13(3)11-23(7,29-19)10-12(2)18(25)15(5)21(26)28-20/h12-17,19-20H,9-11H2,1-8H3/t12-,13?,14?,15-,16+,17?,19?,20-,23+,24-/m1/s1
InChIKeyFJWCDSRYPIMFGG-CCBGJIHUSA-N
MW422.56 g/mol
LogP3.94
Rot. Bonds2

About (2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione

(2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione (PubChem CID 71081970) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is (2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione.

Molecular Properties

Compound Name(2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione
PubChem CID71081970
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name(2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione
SMILESCCC1C(C)C(=O)O[C@@]1(C)[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C[C@@]2(C)CC(C)C(O2)[C@@H]1C
InChIInChI=1S/C24H38O6/c1-9-17-14(4)22(27)30-24(17,8)20-16(6)19-13(3)11-23(7,29-19)10-12(2)18(25)15(5)21(26)28-20/h12-17,19-20H,9-11H2,1-8H3/t12-,13?,14?,15-,16+,17?,19?,20-,23+,24-/m1/s1
InChIKeyFJWCDSRYPIMFGG-CCBGJIHUSA-N
XLogP3.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione?
The IUPAC name of (2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione (CID 71081970) is (2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione.
What is the SMILES notation for (2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione?
The canonical SMILES for (2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione is CCC1C(C)C(=O)O[C@@]1(C)[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C[C@@]2(C)CC(C)C(O2)[C@@H]1C.
What is the InChIKey of (2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione?
The InChIKey is FJWCDSRYPIMFGG-CCBGJIHUSA-N. The full InChI is InChI=1S/C24H38O6/c1-9-17-14(4)22(27)30-24(17,8)20-16(6)19-13(3)11-23(7,29-19)10-12(2)18(25)15(5)21(26)28-20/h12-17,19-20H,9-11H2,1-8H3/t12-,13?,14?,15-,16+,17?,19?,20-,23+,24-/m1/s1.
What are the key properties of (2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione?
(2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione has a molecular weight of 422.56 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R,8R,10R)-3-[(2R)-3-ethyl-2,4-dimethyl-5-oxooxolan-2-yl]-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecane-5,7-dione is sourced from PubChem (CID 71081970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).